Mercurial > repos > fgiacomoni > downloader_bank_hmdb
changeset 1:4373f936111d draft
" master branch Updating with tag :CI_COMMIT_TAG - - Fxx"
| author | fgiacomoni |
|---|---|
| date | Tue, 21 Jan 2020 16:09:45 -0500 |
| parents | 7c9269bded0e |
| children | be504ccbc41c |
| files | LICENSE _README.txt banks/CSF_v2018Jul09/CSF_v2018Jul09.tabular banks/CSF_v2019Jan17/CSF_v2019Jan17.tabular banks/RUMEN_v2011Oct19/RUMEN_v2011Oct19.tabular |
| diffstat | 5 files changed, 520 insertions(+), 1088 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/LICENSE Tue Jan 21 16:09:45 2020 -0500 @@ -0,0 +1,520 @@ +The Download-Bank-HMDB tool is licensed under the CeCILL 2.1 license. + + + CeCILL FREE SOFTWARE LICENSE AGREEMENT + +Version 2.1 dated 2013-06-21 + + + Notice + +This Agreement is a Free Software license agreement that is the result +of discussions between its authors in order to ensure compliance with +the two main principles guiding its drafting: + + * firstly, compliance with the principles governing the distribution + of Free Software: access to source code, broad rights granted to users, + * secondly, the election of a governing law, French law, with which it + is conformant, both as regards the law of torts and intellectual + property law, and the protection that it offers to both authors and + holders of the economic rights over software. + +The authors of the CeCILL (for Ce[a] C[nrs] I[nria] L[ogiciel] L[ibre]) +license are: + +Commissariat à l'énergie atomique et aux énergies alternatives - CEA, a +public scientific, technical and industrial research establishment, +having its principal place of business at 25 rue Leblanc, immeuble Le +Ponant D, 75015 Paris, France. + +Centre National de la Recherche Scientifique - CNRS, a public scientific +and technological establishment, having its principal place of business +at 3 rue Michel-Ange, 75794 Paris cedex 16, France. + +Institut National de Recherche en Informatique et en Automatique - +Inria, a public scientific and technological establishment, having its +principal place of business at Domaine de Voluceau, Rocquencourt, BP +105, 78153 Le Chesnay cedex, France. + + + Preamble + +The purpose of this Free Software license agreement is to grant users +the right to modify and redistribute the software governed by this +license within the framework of an open source distribution model. + +The exercising of this right is conditional upon certain obligations for +users so as to preserve this status for all subsequent redistributions. + +In consideration of access to the source code and the rights to copy, +modify and redistribute granted by the license, users are provided only +with a limited warranty and the software's author, the holder of the +economic rights, and the successive licensors only have limited liability. + +In this respect, the risks associated with loading, using, modifying +and/or developing or reproducing the software by the user are brought to +the user's attention, given its Free Software status, which may make it +complicated to use, with the result that its use is reserved for +developers and experienced professionals having in-depth computer +knowledge. Users are therefore encouraged to load and test the +suitability of the software as regards their requirements in conditions +enabling the security of their systems and/or data to be ensured and, +more generally, to use and operate it in the same conditions of +security. This Agreement may be freely reproduced and published, +provided it is not altered, and that no provisions are either added or +removed herefrom. + +This Agreement may apply to any or all software for which the holder of +the economic rights decides to submit the use thereof to its provisions. + +Frequently asked questions can be found on the official website of the +CeCILL licenses family (http://www.cecill.info/index.en.html) for any +necessary clarification. + + + Article 1 - DEFINITIONS + +For the purpose of this Agreement, when the following expressions +commence with a capital letter, they shall have the following meaning: + +Agreement: means this license agreement, and its possible subsequent +versions and annexes. + +Software: means the software in its Object Code and/or Source Code form +and, where applicable, its documentation, "as is" when the Licensee +accepts the Agreement. + +Initial Software: means the Software in its Source Code and possibly its +Object Code form and, where applicable, its documentation, "as is" when +it is first distributed under the terms and conditions of the Agreement. + +Modified Software: means the Software modified by at least one +Contribution. + +Source Code: means all the Software's instructions and program lines to +which access is required so as to modify the Software. + +Object Code: means the binary files originating from the compilation of +the Source Code. + +Holder: means the holder(s) of the economic rights over the Initial +Software. + +Licensee: means the Software user(s) having accepted the Agreement. + +Contributor: means a Licensee having made at least one Contribution. + +Licensor: means the Holder, or any other individual or legal entity, who +distributes the Software under the Agreement. + +Contribution: means any or all modifications, corrections, translations, +adaptations and/or new functions integrated into the Software by any or +all Contributors, as well as any or all Internal Modules. + +Module: means a set of sources files including their documentation that +enables supplementary functions or services in addition to those offered +by the Software. + +External Module: means any or all Modules, not derived from the +Software, so that this Module and the Software run in separate address +spaces, with one calling the other when they are run. + +Internal Module: means any or all Module, connected to the Software so +that they both execute in the same address space. + +GNU GPL: means the GNU General Public License version 2 or any +subsequent version, as published by the Free Software Foundation Inc. + +GNU Affero GPL: means the GNU Affero General Public License version 3 or +any subsequent version, as published by the Free Software Foundation Inc. + +EUPL: means the European Union Public License version 1.1 or any +subsequent version, as published by the European Commission. + +Parties: mean both the Licensee and the Licensor. + +These expressions may be used both in singular and plural form. + + + Article 2 - PURPOSE + +The purpose of the Agreement is the grant by the Licensor to the +Licensee of a non-exclusive, transferable and worldwide license for the +Software as set forth in Article 5 <#scope> hereinafter for the whole +term of the protection granted by the rights over said Software. + + + Article 3 - ACCEPTANCE + +3.1 The Licensee shall be deemed as having accepted the terms and +conditions of this Agreement upon the occurrence of the first of the +following events: + + * (i) loading the Software by any or all means, notably, by + downloading from a remote server, or by loading from a physical medium; + * (ii) the first time the Licensee exercises any of the rights granted + hereunder. + +3.2 One copy of the Agreement, containing a notice relating to the +characteristics of the Software, to the limited warranty, and to the +fact that its use is restricted to experienced users has been provided +to the Licensee prior to its acceptance as set forth in Article 3.1 +<#accepting> hereinabove, and the Licensee hereby acknowledges that it +has read and understood it. + + + Article 4 - EFFECTIVE DATE AND TERM + + + 4.1 EFFECTIVE DATE + +The Agreement shall become effective on the date when it is accepted by +the Licensee as set forth in Article 3.1 <#accepting>. + + + 4.2 TERM + +The Agreement shall remain in force for the entire legal term of +protection of the economic rights over the Software. + + + Article 5 - SCOPE OF RIGHTS GRANTED + +The Licensor hereby grants to the Licensee, who accepts, the following +rights over the Software for any or all use, and for the term of the +Agreement, on the basis of the terms and conditions set forth hereinafter. + +Besides, if the Licensor owns or comes to own one or more patents +protecting all or part of the functions of the Software or of its +components, the Licensor undertakes not to enforce the rights granted by +these patents against successive Licensees using, exploiting or +modifying the Software. If these patents are transferred, the Licensor +undertakes to have the transferees subscribe to the obligations set +forth in this paragraph. + + + 5.1 RIGHT OF USE + +The Licensee is authorized to use the Software, without any limitation +as to its fields of application, with it being hereinafter specified +that this comprises: + + 1. permanent or temporary reproduction of all or part of the Software + by any or all means and in any or all form. + + 2. loading, displaying, running, or storing the Software on any or all + medium. + + 3. entitlement to observe, study or test its operation so as to + determine the ideas and principles behind any or all constituent + elements of said Software. 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In particular the Parties expressly +agree that any or all pecuniary or business loss (i.e. loss of data, +loss of profits, operating loss, loss of customers or orders, +opportunity cost, any disturbance to business activities) or any or all +legal proceedings instituted against the Licensee by a third party, +shall constitute consequential loss and shall not provide entitlement to +any or all compensation from the Licensor. + + + Article 9 - WARRANTY + +9.1 The Licensee acknowledges that the scientific and technical +state-of-the-art when the Software was distributed did not enable all +possible uses to be tested and verified, nor for the presence of +possible defects to be detected. In this respect, the Licensee's +attention has been drawn to the risks associated with loading, using, +modifying and/or developing and reproducing the Software which are +reserved for experienced users. + +The Licensee shall be responsible for verifying, by any or all means, +the suitability of the product for its requirements, its good working +order, and for ensuring that it shall not cause damage to either persons +or properties. + +9.2 The Licensor hereby represents, in good faith, that it is entitled +to grant all the rights over the Software (including in particular the +rights set forth in Article 5 <#scope>). + +9.3 The Licensee acknowledges that the Software is supplied "as is" by +the Licensor without any other express or tacit warranty, other than +that provided for in Article 9.2 <#good-faith> and, in particular, +without any warranty as to its commercial value, its secured, safe, +innovative or relevant nature. + +Specifically, the Licensor does not warrant that the Software is free +from any error, that it will operate without interruption, that it will +be compatible with the Licensee's own equipment and software +configuration, nor that it will meet the Licensee's requirements. + +9.4 The Licensor does not either expressly or tacitly warrant that the +Software does not infringe any third party intellectual property right +relating to a patent, software or any other property right. Therefore, +the Licensor disclaims any and all liability towards the Licensee +arising out of any or all proceedings for infringement that may be +instituted in respect of the use, modification and redistribution of the +Software. Nevertheless, should such proceedings be instituted against +the Licensee, the Licensor shall provide it with technical and legal +expertise for its defense. Such technical and legal expertise shall be +decided on a case-by-case basis between the relevant Licensor and the +Licensee pursuant to a memorandum of understanding. The Licensor +disclaims any and all liability as regards the Licensee's use of the +name of the Software. No warranty is given as regards the existence of +prior rights over the name of the Software or as regards the existence +of a trademark. + + + Article 10 - TERMINATION + +10.1 In the event of a breach by the Licensee of its obligations +hereunder, the Licensor may automatically terminate this Agreement +thirty (30) days after notice has been sent to the Licensee and has +remained ineffective. + +10.2 A Licensee whose Agreement is terminated shall no longer be +authorized to use, modify or distribute the Software. However, any +licenses that it may have granted prior to termination of the Agreement +shall remain valid subject to their having been granted in compliance +with the terms and conditions hereof. + + + Article 11 - MISCELLANEOUS + + + 11.1 EXCUSABLE EVENTS + +Neither Party shall be liable for any or all delay, or failure to +perform the Agreement, that may be attributable to an event of force +majeure, an act of God or an outside cause, such as defective +functioning or interruptions of the electricity or telecommunications +networks, network paralysis following a virus attack, intervention by +government authorities, natural disasters, water damage, earthquakes, +fire, explosions, strikes and labor unrest, war, etc. + +11.2 Any failure by either Party, on one or more occasions, to invoke +one or more of the provisions hereof, shall under no circumstances be +interpreted as being a waiver by the interested Party of its right to +invoke said provision(s) subsequently. + +11.3 The Agreement cancels and replaces any or all previous agreements, +whether written or oral, between the Parties and having the same +purpose, and constitutes the entirety of the agreement between said +Parties concerning said purpose. No supplement or modification to the +terms and conditions hereof shall be effective as between the Parties +unless it is made in writing and signed by their duly authorized +representatives. + +11.4 In the event that one or more of the provisions hereof were to +conflict with a current or future applicable act or legislative text, +said act or legislative text shall prevail, and the Parties shall make +the necessary amendments so as to comply with said act or legislative +text. All other provisions shall remain effective. Similarly, invalidity +of a provision of the Agreement, for any reason whatsoever, shall not +cause the Agreement as a whole to be invalid. + + + 11.5 LANGUAGE + +The Agreement is drafted in both French and English and both versions +are deemed authentic. + + + Article 12 - NEW VERSIONS OF THE AGREEMENT + +12.1 Any person is authorized to duplicate and distribute copies of this +Agreement. + +12.2 So as to ensure coherence, the wording of this Agreement is +protected and may only be modified by the authors of the License, who +reserve the right to periodically publish updates or new versions of the +Agreement, each with a separate number. These subsequent versions may +address new issues encountered by Free Software. + +12.3 Any Software distributed under a given version of the Agreement may +only be subsequently distributed under the same version of the Agreement +or a subsequent version, subject to the provisions of Article 5.3.4 +<#compatibility>. + + + Article 13 - GOVERNING LAW AND JURISDICTION + +13.1 The Agreement is governed by French law. The Parties agree to +endeavor to seek an amicable solution to any disagreements or disputes +that may arise during the performance of the Agreement. + +13.2 Failing an amicable solution within two (2) months as from their +occurrence, and unless emergency proceedings are necessary, the +disagreements or disputes shall be referred to the Paris Courts having +jurisdiction, by the more diligent Party. \ No newline at end of file
--- a/_README.txt Tue Jan 14 05:21:23 2020 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,48 +0,0 @@ -## ****** downloader_bank_hmdb environnemnt : ****** ## -# version 21/11/ 2018 / F Giacomoni - -## --- PERL compilator / libraries : --- ## -$ perl -v -This is perl 5, version 18, subversion 2 (v5.18.2) built for darwin-thread-multi-2level - -# libs CORE PERL : -use strict ; -use warnings ; -use Carp qw (cluck croak carp) ; -use Exporter ; -use Data::Dumper ; -use Getopt::Long ; -use FindBin ; - -# libs CPAN PERL : -$ perl -e 'use XX::XX' -$ sudo perl -MCPAN -e shell -cpan> install XX::XX - -# libs pfem PERL : -No dependency with pfem lib --- - -## --- R bin and Packages : --- ## - -No interaction with R --- - -## --- Binary dependencies --- ## -Install folowing binaries : N/A --- - -## --- Config : --- ## -Edit the config file : /path/*.conf - --- - -## --- XML HELP PART --- ## -Copy the following images in ~/static/images/metabolomics : --- - -## --- DATASETS --- ## --- - -## --- ??? COMMENTS ??? --- ## --- \ No newline at end of file
--- a/banks/CSF_v2018Jul09/CSF_v2018Jul09.tabular Tue Jan 14 05:21:23 2020 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,451 +0,0 @@ -HMDB_ID MzBank [M+H]+ [M-H]- MetName ChemFormula INChIkey -HMDB0000001 169.085126611 170.092403011 168.077850211 1-Methylhistidine C7H11N3O2 BRMWTNUJHUMWMS-LURJTMIESA-N -HMDB0000005 102.031694058 103.038970458 101.024417658 "2-Ketobutyric acid" C4H6O3 TYEYBOSBBBHJIV-UHFFFAOYSA-N -HMDB0000008 104.047344122 105.054620522 103.040067722 "2-Hydroxybutyric acid" C4H8O3 AFENDNXGAFYKQO-UHFFFAOYSA-N -HMDB0000011 104.047344122 105.054620522 103.040067722 "(R)-3-Hydroxybutyric acid" C4H8O3 WHBMMWSBFZVSSR-GSVOUGTGSA-N -HMDB0000012 228.074621504 229.081897904 227.067345104 Deoxyuridine C9H12N2O5 MXHRCPNRJAMMIM-SHYZEUOFSA-N -HMDB0000017 183.053157781 184.060434181 182.045881381 "4-Pyridoxic acid" C8H9NO4 HXACOUQIXZGNBF-UHFFFAOYSA-N -HMDB0000019 116.047344122 117.054620522 115.040067722 "alpha-Ketoisovaleric acid" C5H8O3 QHKABHOOEWYVLI-UHFFFAOYSA-N -HMDB0000020 152.047344122 153.054620522 151.040067722 "p-Hydroxyphenylacetic acid" C8H8O3 XQXPVVBIMDBYFF-UHFFFAOYSA-N -HMDB0000022 167.094628665 168.101905065 166.087352265 3-Methoxytyramine C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N -HMDB0000023 104.047344122 105.054620522 103.040067722 "(S)-3-Hydroxyisobutyric acid" C4H8O3 DBXBTMSZEOQQDU-VKHMYHEASA-N -HMDB0000026 132.053492132 133.060768532 131.046215732 "Ureidopropionic acid" C4H8N2O3 JSJWCHRYRHKBBW-UHFFFAOYSA-N -HMDB0000027 241.117489371 242.124765771 240.110212971 Tetrahydrobiopterin C9H15N5O3 FNKQXYHWGSIFBK-UHFFFAOYSA-N -HMDB0000030 244.088163078 245.095439478 243.080886678 Biotin C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N -HMDB0000031 290.224580204 291.231856604 289.217303804 Androsterone C19H30O2 QGXBDMJGAMFCBF-HLUDHZFRSA-N -HMDB0000032 384.33921603 385.34649243 383.33193963 7-Dehydrocholesterol C27H44O UCTLRSWJYQTBFZ-DDPQNLDTSA-N -HMDB0000034 135.054495185 136.061771585 134.047218785 Adenine C5H5N5 GFFGJBXGBJISGV-UHFFFAOYSA-N -HMDB0000038 239.101839307 240.109115707 238.094562907 Dihydrobiopterin C9H13N5O3 FEMXZDUTFRTWPE-UHFFFAOYSA-N -HMDB0000039 88.0524295 89.0597059 87.0451531 "Butyric acid" C4H8O2 FERIUCNNQQJTOY-UHFFFAOYSA-N -HMDB0000042 60.021129372 61.028405772 59.013852972 "Acetic acid" C2H4O2 QTBSBXVTEAMEQO-UHFFFAOYSA-N -HMDB0000044 176.032087988 177.039364388 175.024811588 "Ascorbic acid" C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N -HMDB0000045 347.063084339 348.070360739 346.055807939 "Adenosine monophosphate" C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N -HMDB0000050 267.096753929 268.104030329 266.089477529 Adenosine C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N -HMDB0000051 17.026549101 18.033825501 16.019272701 Ammonia H3N QGZKDVFQNNGYKY-UHFFFAOYSA-N -HMDB0000053 286.193280076 287.200556476 285.186003676 Androstenedione C19H26O2 AEMFNILZOJDQLW-QAGGRKNESA-N -HMDB0000054 584.263484904 585.270761304 583.256208504 Bilirubin C33H36N4O6 BPYKTIZUTYGOLE-IFADSCNNSA-N -HMDB0000056 89.047678473 90.054954873 88.040402073 beta-Alanine C3H7NO2 UCMIRNVEIXFBKS-UHFFFAOYSA-N -HMDB0000058 329.052519653 330.059796053 328.045243253 "Cyclic AMP" C10H12N5O6P IVOMOUWHDPKRLL-KQYNXXCUSA-N -HMDB0000060 102.031694058 103.038970458 101.024417658 "Acetoacetic acid" C4H6O3 WDJHALXBUFZDSR-UHFFFAOYSA-N -HMDB0000062 161.105193351 162.112469751 160.097916951 L-Carnitine C7H15NO3 PHIQHXFUZVPYII-ZCFIWIBFSA-N -HMDB0000063 362.20932407 363.21660047 361.20204767 Cortisol C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N -HMDB0000064 131.069476547 132.076752947 130.062200147 Creatine C4H9N3O2 CVSVTCORWBXHQV-UHFFFAOYSA-N -HMDB0000067 386.354866094 387.362142494 385.347589694 Cholesterol C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N -HMDB0000068 183.089543287 184.096819687 182.082266887 Epinephrine C9H13NO3 UCTWMZQNUQWSLP-VIFPVBQESA-N -HMDB0000070 129.078978601 130.086255001 128.071702201 "Pipecolic acid" C6H11NO2 HXEACLLIILLPRG-UHFFFAOYSA-N -HMDB0000072 174.016437924 175.023714324 173.009161524 "cis-Aconitic acid" C6H6O6 GTZCVFVGUGFEME-IWQZZHSRSA-N -HMDB0000073 153.078978601 154.086255001 152.071702201 Dopamine C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N -HMDB0000076 114.042927446 115.050203846 113.035651046 Dihydrouracil C4H6N2O2 OIVLITBTBDPEFK-UHFFFAOYSA-N -HMDB0000077 288.20893014 289.21620654 287.20165374 Dehydroepiandrosterone C19H28O2 FMGSKLZLMKYGDP-USOAJAOKSA-N -HMDB0000078 178.041212886 179.048489286 177.033936486 Cysteinylglycine C5H10N2O3S ZUKPVRWZDMRIEO-VKHMYHEASA-N -HMDB0000079 128.05857751 129.06585391 127.05130111 Dihydrothymine C5H8N2O2 NBAKTGXDIBVZOO-UHFFFAOYSA-N -HMDB0000086 257.102823889 258.110100289 256.095547489 Glycerophosphocholine C8H20NO6P SUHOQUVVVLNYQR-QMMMGPOBSA-N -HMDB0000087 45.057849229 46.065125629 44.050572829 Dimethylamine C2H7N ROSDSFDQCJNGOL-UHFFFAOYSA-N -HMDB0000089 243.085520541 244.092796941 242.078244141 Cytidine C9H13N3O5 UHDGCWIWMRVCDJ-XVFCMESISA-N -HMDB0000094 192.02700261 193.03427901 191.01972621 "Citric acid" C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N -HMDB0000097 104.107539075 105.114815475 103.100262675 Choline C5H14NO OEYIOHPDSNJKLS-UHFFFAOYSA-N -HMDB0000099 222.067427636 223.074704036 221.060151236 L-Cystathionine C7H14N2O4S ILRYLPWNYFXEMH-WHFBIAKZSA-N -HMDB0000107 182.07903818 183.08631458 181.07176178 Galactitol C6H14O6 FBPFZTCFMRRESA-GUCUJZIJSA-N -HMDB0000108 46.041864814 47.049141214 45.034588414 Ethanol C2H6O LFQSCWFLJHTTHZ-UHFFFAOYSA-N -HMDB0000112 103.063328537 104.070604937 102.056052137 "gamma-Aminobutyric acid" C4H9NO2 BTCSSZJGUNDROE-UHFFFAOYSA-N -HMDB0000115 76.016043994 77.023320394 75.008767594 "Glycolic acid" C2H4O3 AEMRFAOFKBGASW-UHFFFAOYSA-N -HMDB0000118 182.057908808 183.065185208 181.050632408 "Homovanillic acid" C9H10O4 QRMZSPFSDQBLIX-UHFFFAOYSA-N -HMDB0000119 74.00039393 75.00767033 72.99311753 "Glyoxylic acid" C2H2O3 HHLFWLYXYJOTON-UHFFFAOYSA-N -HMDB0000121 441.139681375 442.146957775 440.132404975 "Folic acid" C19H19N7O6 OVBPIULPVIDEAO-LBPRGKRZSA-N -HMDB0000122 180.063388116 181.070664516 179.056111716 D-Glucose C6H12O6 WQZGKKKJIJFFOK-GASJEMHNSA-N -HMDB0000123 75.032028409 76.039304809 74.024752009 Glycine C2H5NO2 DHMQDGOQFOQNFH-UHFFFAOYSA-N -HMDB0000125 307.083805981 308.091082381 306.076529581 Glutathione C10H17N3O6S RWSXRVCMGQZWBV-WDSKDSINSA-N -HMDB0000128 117.053826483 118.061102883 116.046550083 "Guanidoacetic acid" C3H7N3O2 BPMFZUMJYQTVII-UHFFFAOYSA-N -HMDB0000131 92.047344122 93.054620522 91.040067722 Glycerol C3H8O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N -HMDB0000134 116.010958616 117.018235016 115.003682216 "Fumaric acid" C4H4O4 VZCYOOQTPOCHFL-OWOJBTEDSA-N -HMDB0000139 106.02660868 107.03388508 105.01933228 "Glyceric acid" C3H6O4 RBNPOMFGQQGHHO-UWTATZPHSA-N -HMDB0000142 46.005479308 47.012755708 44.998202908 "Formic acid" CH2O2 BDAGIHXWWSANSR-UHFFFAOYSA-N -HMDB0000143 180.063388116 181.070664516 179.056111716 D-Galactose C6H12O6 WQZGKKKJIJFFOK-PHYPRBDBSA-N -HMDB0000148 147.053157781 148.060434181 146.045881381 "L-Glutamic acid" C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N -HMDB0000149 61.052763851 62.060040251 60.045487451 Ethanolamine C2H7NO HZAXFHJVJLSVMW-UHFFFAOYSA-N -HMDB0000151 272.177630012 273.184906412 271.170353612 Estradiol C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N -HMDB0000156 134.021523302 135.028799702 133.014246902 "L-Malic acid" C4H6O5 BJEPYKJPYRNKOW-REOHCLBHSA-N -HMDB0000157 136.03851077 137.04578717 135.03123437 Hypoxanthine C5H4N4O FDGQSTZJBFJUBT-UHFFFAOYSA-N -HMDB0000158 181.073893223 182.081169623 180.066616823 L-Tyrosine C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N -HMDB0000159 165.078978601 166.086255001 164.071702201 L-Phenylalanine C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N -HMDB0000161 89.047678473 90.054954873 88.040402073 L-Alanine C3H7NO2 QNAYBMKLOCPYGJ-REOHCLBHSA-N -HMDB0000162 115.063328537 116.070604937 114.056052137 L-Proline C5H9NO2 ONIBWKKTOPOVIA-BYPYZUCNSA-N -HMDB0000167 119.058243159 120.065519559 118.050966759 L-Threonine C4H9NO3 AYFVYJQAPQTCCC-GBXIJSLDSA-N -HMDB0000168 132.053492132 133.060768532 131.046215732 L-Asparagine C4H8N2O3 DCXYFEDJOCDNAF-REOHCLBHSA-N -HMDB0000169 180.063388116 181.070664516 179.056111716 D-Mannose C6H12O6 WQZGKKKJIJFFOK-QTVWNMPRSA-N -HMDB0000172 131.094628665 132.101905065 130.087352265 L-Isoleucine C6H13NO2 AGPKZVBTJJNPAG-WHFBIAKZSA-N -HMDB0000175 348.047099924 349.054376324 347.039823524 "Inosinic acid" C10H13N4O8P GRSZFWQUAKGDAV-KQYNXXCUSA-N -HMDB0000177 155.069476547 156.076752947 154.062200147 L-Histidine C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N -HMDB0000181 197.068807845 198.076084245 196.061531445 L-Dopa C9H11NO4 WTDRDQBEARUVNC-LURJTMIESA-N -HMDB0000182 146.105527702 147.112804102 145.098251302 L-Lysine C6H14N2O2 KDXKERNSBIXSRK-YFKPBYRVSA-N -HMDB0000187 105.042593095 106.049869495 104.035316695 L-Serine C3H7NO3 MTCFGRXMJLQNBG-REOHCLBHSA-N -HMDB0000190 90.031694058 91.038970458 89.024417658 "L-Lactic acid" C3H6O3 JVTAAEKCZFNVCJ-REOHCLBHSA-N -HMDB0000191 133.037507717 134.044784117 132.030231317 "L-Aspartic acid" C4H7NO4 CKLJMWTZIZZHCS-REOHCLBHSA-N -HMDB0000192 240.023848262 241.031124662 239.016571862 L-Cystine C6H12N2O4S2 LEVWYRKDKASIDU-IMJSIDKUSA-N -HMDB0000193 192.02700261 193.03427901 191.01972621 "Isocitric acid" C6H8O7 ODBLHEXUDAPZAU-UHFFFAOYSA-N -HMDB0000195 268.080769514 269.088045914 267.073493114 Inosine C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N -HMDB0000197 175.063328537 176.070604937 174.056052137 "Indoleacetic acid" C10H9NO2 SEOVTRFCIGRIMH-UHFFFAOYSA-N -HMDB0000201 203.115758031 204.123034431 202.108481631 L-Acetylcarnitine C9H17NO4 RDHQFKQIGNGIED-MRVPVSSYSA-N -HMDB0000202 118.02660868 119.03388508 117.01933228 "Methylmalonic acid" C4H6O4 ZIYVHBGGAOATLY-UHFFFAOYSA-N -HMDB0000207 282.255880332 283.263156732 281.248603932 "Oleic acid" C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N -HMDB0000208 146.021523302 147.028799702 145.014246902 "Oxoglutaric acid" C5H6O5 KPGXRSRHYNQIFN-UHFFFAOYSA-N -HMDB0000209 136.0524295 137.0597059 135.0451531 "Phenylacetic acid" C8H8O2 WLJVXDMOQOGPHL-UHFFFAOYSA-N -HMDB0000210 219.110672659 220.117949059 218.103396259 "Pantothenic acid" C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N -HMDB0000211 180.063388116 181.070664516 179.056111716 myo-Inositol C6H12O6 CDAISMWEOUEBRE-GPIVLXJGSA-N -HMDB0000214 132.089877638 133.097154038 131.082601238 Ornithine C5H12N2O2 AHLPHDHHMVZTML-BYPYZUCNSA-N -HMDB0000216 169.073893223 170.081169623 168.066616823 Norepinephrine C8H11NO3 SFLSHLFXELFNJZ-QMMMGPOBSA-N -HMDB0000220 256.240230268 257.247506668 255.232953868 "Palmitic acid" C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N -HMDB0000223 132.005873238 133.013149638 130.998596838 "Oxalacetic acid" C4H4O5 KHPXUQMNIQBQEV-UHFFFAOYSA-N -HMDB0000224 141.019094261 142.026370661 140.011817861 O-Phosphoethanolamine C2H8NO4P SUHOOTKUPISOBE-UHFFFAOYSA-N -HMDB0000230 309.105981211 310.113257611 308.098704811 "N-Acetylneuraminic acid" C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N -HMDB0000232 167.021857653 168.029134053 166.014581253 "Quinolinic acid" C7H5NO4 GJAWHXHKYYXBSV-UHFFFAOYSA-N -HMDB0000234 288.20893014 289.21620654 287.20165374 Testosterone C19H28O2 MUMGGOZAMZWBJJ-DYKIIFRCSA-N -HMDB0000235 265.112306876 266.119583276 264.105030476 Thiamine C12H17N4OS JZRWCGZRTZMZEH-UHFFFAOYSA-N -HMDB0000237 74.036779436 75.044055836 73.029503036 "Propionic acid" C3H6O2 XBDQKXXYIPTUBI-UHFFFAOYSA-N -HMDB0000238 237.086189243 238.093465643 236.078912843 Sepiapterin C9H11N5O3 VPVOXUSPXFPWBN-VKHMYHEASA-N -HMDB0000239 169.073893223 170.081169623 168.066616823 Pyridoxine C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N -HMDB0000243 88.016043994 89.023320394 87.008767594 "Pyruvic acid" C3H4O3 LCTONWCANYUPML-UHFFFAOYSA-N -HMDB0000244 376.138284392 377.145560792 375.131007992 Riboflavin C17H20N4O6 AUNGANRZJHBGPY-SCRDCRAPSA-N -HMDB0000247 182.07903818 183.08631458 181.07176178 Sorbitol C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N -HMDB0000251 125.014663785 126.021940185 124.007387385 Taurine C2H7NO3S XOAAWQZATWQOTB-UHFFFAOYSA-N -HMDB0000253 316.240230268 317.247506668 315.232953868 Pregnenolone C21H32O2 ORNBQBCIOKFOEO-QGVNFLHTSA-N -HMDB0000254 118.02660868 119.03388508 117.01933228 "Succinic acid" C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N -HMDB0000259 176.094963016 177.102239416 175.087686616 Serotonin C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N -HMDB0000262 126.042927446 127.050203846 125.035651046 Thymine C5H6N2O2 RWQNBRDOKXIBIV-UHFFFAOYSA-N -HMDB0000267 129.042593095 130.049869495 128.035316695 "Pyroglutamic acid" C5H7NO3 ODHCTXKNWHHXJC-VKHMYHEASA-N -HMDB0000271 89.047678473 90.054954873 88.040402073 Sarcosine C3H7NO2 FSYKKLYZXJSNPZ-UHFFFAOYSA-N -HMDB0000272 185.008923505 186.016199905 184.001647105 Phosphoserine C3H8NO6P BZQFBWGGLXLEPQ-REOHCLBHSA-N -HMDB0000273 242.090271568 243.097547968 241.082995168 Thymidine C10H14N2O5 IQFYYKKMVGJFEH-XLPZGREQSA-N -HMDB0000283 150.05282343 151.06009983 149.04554703 D-Ribose C5H10O5 HMFHBZSHGGEWLO-SOOFDHNKSA-N -HMDB0000289 168.028340014 169.035616414 167.021063614 "Uric acid" C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N -HMDB0000292 152.033425392 153.040701792 151.026148992 Xanthine C5H4N4O2 LRFVTYWOQMYALW-UHFFFAOYSA-N -HMDB0000294 60.03236276 61.03963916 59.02508636 Urea CH4N2O XSQUKJJJFZCRTK-UHFFFAOYSA-N -HMDB0000296 244.069536126 245.076812526 243.062259726 Uridine C9H12N2O6 DRTQHJPVMGBUCF-XVFCMESISA-N -HMDB0000300 112.027277382 113.034553782 111.020000982 Uracil C4H4N2O2 ISAKRJDGNUQOIC-UHFFFAOYSA-N -HMDB0000317 132.07864425 133.08592065 131.07136785 "2-Hydroxy-3-methylpentanoic acid" C6H12O3 RILPIWOPNGRASR-RFZPGFLSSA-N -HMDB0000318 170.057908808 171.065185208 169.050632408 3,4-Dihydroxyphenylglycol C8H10O4 MTVWFVDWRVYDOR-UHFFFAOYSA-N -HMDB0000336 104.047344122 105.054620522 103.040067722 "(R)-3-Hydroxyisobutyric acid" C4H8O3 DBXBTMSZEOQQDU-GSVOUGTGSA-N -HMDB0000337 120.042258744 121.049535144 119.034982344 "(S)-3,4-Dihydroxybutyric acid" C4H8O4 DZAIOXUZHHTJKN-UHFFFAOYSA-N -HMDB0000357 104.047344122 105.054620522 103.040067722 "3-Hydroxybutyric acid" C4H8O3 WHBMMWSBFZVSSR-UHFFFAOYSA-N -HMDB0000360 120.042258744 121.049535144 119.034982344 "2,4-Dihydroxybutanoic acid" C4H8O4 UFYGCFHQAXXBCF-UHFFFAOYSA-N -HMDB0000379 206.042652674 207.049929074 205.035376274 "2-Methylcitric acid" C7H10O7 YNOXCRMFGMSKIJ-UHFFFAOYSA-N -HMDB0000407 118.062994186 119.070270586 117.055717786 "2-Hydroxy-3-methylbutyric acid" C5H10O3 NGEWQZIDQIYUNV-UHFFFAOYSA-N -HMDB0000428 148.037173366 149.044449766 147.029896966 "3-Hydroxyglutaric acid" C5H8O5 ZQHYXNSQOIDNTL-UHFFFAOYSA-N -HMDB0000440 152.047344122 153.054620522 151.040067722 "3-Hydroxyphenylacetic acid" C8H8O3 FVMDYYGIDFPZAX-UHFFFAOYSA-N -HMDB0000448 146.057908808 147.065185208 145.050632408 "Adipic acid" C6H10O4 WNLRTRBMVRJNCN-UHFFFAOYSA-N -HMDB0000450 162.100442324 163.107718724 161.093165924 5-Hydroxylysine C6H14N2O3 YSMODUONRAFBET-UHNVWZDZSA-N -HMDB0000452 103.063328537 104.070604937 102.056052137 "L-alpha-Aminobutyric acid" C4H9NO2 QWCKQJZIFLGMSD-VKHMYHEASA-N -HMDB0000462 158.043990078 159.051266478 157.036713678 Allantoin C4H6N4O3 POJWUDADGALRAB-UHFFFAOYSA-N -HMDB0000464 39.962591155 40.969867555 38.955314755 Calcium Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N -HMDB0000468 237.086189243 238.093465643 236.078912843 Biopterin C9H11N5O3 LHQIJBMDNUYRAM-DZSWIPIPSA-N -HMDB0000472 220.08479226 221.09206866 219.07751586 5-Hydroxy-L-tryptophan C11H12N2O3 LDCYZAJDBXYCGN-VIFPVBQESA-N -HMDB0000479 169.085126611 170.092403011 168.077850211 3-Methylhistidine C7H11N3O2 JDHILDINMRGULE-LURJTMIESA-N -HMDB0000482 144.115029756 145.122306156 143.107753356 "Caprylic acid" C8H16O2 WWZKQHOCKIZLMA-UHFFFAOYSA-N -HMDB0000491 130.062994186 131.070270586 129.055717786 "3-Methyl-2-oxovaleric acid" C6H10O3 JVQYSWDUAOAHFM-UHFFFAOYSA-N -HMDB0000492 34.968852707 35.976129107 33.961576307 "Chloride ion" Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M -HMDB0000500 138.031694053 139.038970453 137.024417653 "4-Hydroxybenzoic acid" C7H6O3 FJKROLUGYXJWQN-UHFFFAOYSA-N -HMDB0000501 400.334130652 401.341407052 399.326854252 7-Ketocholesterol C27H44O2 YIKKMWSQVKJCOP-QJFKPLHKSA-N -HMDB0000508 152.068473494 153.075749894 151.061197094 Ribitol C5H12O5 HEBKCHPVOIAQTA-ZXFHETKHSA-N -HMDB0000517 174.111675712 175.118952112 173.104399312 L-Arginine C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N -HMDB0000522 144.042258744 145.049535144 143.034982344 "3-Methylglutaconic acid" C6H8O4 WKRBKYFIJPGYQC-DUXPYHPUSA-N -HMDB0000531 118.062994186 119.070270586 117.055717786 "3-Hydroxyvaleric acid" C5H10O3 REKYPYSUBKSCAT-UHFFFAOYSA-N -HMDB0000535 116.083729628 117.091006028 115.076453228 "Caproic acid" C6H12O2 FUZZWVXGSFPDMH-UHFFFAOYSA-N -HMDB0000538 506.995745159 508.003021559 505.988468759 "Adenosine triphosphate" C10H16N5O13P3 ZKHQWZAMYRWXGA-KQYNXXCUSA-N -HMDB0000547 23.985041898 24.992318298 22.977765498 Magnesium Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N -HMDB0000557 131.094628665 132.101905065 130.087352265 L-Alloisoleucine C6H13NO2 AGPKZVBTJJNPAG-UHNVWZDZSA-N -HMDB0000562 113.058911861 114.066188261 112.051635461 Creatinine C4H7N3O DDRJAANPRJIHGJ-UHFFFAOYSA-N -HMDB0000568 152.068473494 153.075749894 151.061197094 D-Arabitol C5H12O5 HEBKCHPVOIAQTA-QWWZWVQMSA-N -HMDB0000574 121.019749163 122.027025563 120.012472763 L-Cysteine C3H7NO2S XUJNEKJLAYXESH-REOHCLBHSA-N -HMDB0000586 38.963706861 39.970983261 37.956430461 Potassium K NPYPAHLBTDXSSS-UHFFFAOYSA-N -HMDB0000588 22.989769675 23.997046075 21.982493275 Sodium Na FKNQFGJONOIPTF-UHFFFAOYSA-N -HMDB0000595 62.00039393 63.00767033 60.99311753 "Hydrogen carbonate" CH2O3 BVKZGUZCCUSVTD-UHFFFAOYSA-N -HMDB0000599 51.940511904 52.947788304 50.933235504 Chromium Cr BFGKITSFLPAWGI-UHFFFAOYSA-N -HMDB0000606 148.037173366 149.044449766 147.029896966 "D-2-Hydroxyglutaric acid" C5H8O5 HWXBTNAVRSUOJR-GSVOUGTGSA-N -HMDB0000607 1355.575230332 1356.582506732 1354.567953932 Cyanocobalamin C63H89CoN14O14P SEKGMJVHSBBHRD-WZHZPDAFSA-M -HMDB0000608 58.933200194 59.940476594 57.925923794 Cobalt Co XLJKHNWPARRRJB-UHFFFAOYSA-N -HMDB0000613 136.037173366 137.044449766 135.029896966 "Erythronic acid" C4H8O5 JPIJQSOTBSSVTP-PWNYCUMCSA-N -HMDB0000622 132.042258744 133.049535144 131.034982344 "Ethylmalonic acid" C5H8O4 UKFXDFUAPNAMPJ-UHFFFAOYSA-N -HMDB0000638 200.177630012 201.184906412 199.170353612 "Dodecanoic acid" C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N -HMDB0000641 146.069142196 147.076418596 145.061865796 L-Glutamine C5H10N2O3 ZDXPYRJPNDTMRX-VKHMYHEASA-N -HMDB0000646 150.05282343 151.06009983 149.04554703 L-Arabinose C5H10O5 SRBFZHDQGSBBOR-HWQSCIPKSA-N -HMDB0000657 62.929601079 63.936877479 61.922324679 Copper Cu JPVYNHNXODAKFH-UHFFFAOYSA-N -HMDB0000660 180.063388116 181.070664516 179.056111716 D-Fructose C6H12O6 RFSUNEUAIZKAJO-ARQDHWQXSA-N -HMDB0000661 132.042258744 133.049535144 131.034982344 "Glutaric acid" C5H8O4 JFCQEDHGNNZCLN-UHFFFAOYSA-N -HMDB0000670 188.127325776 189.134602176 187.120049376 Homo-L-arginine C7H16N4O2 QUOGESRFPZDMMT-YFKPBYRVSA-N -HMDB0000673 280.240230268 281.247506668 279.232953868 "Linoleic acid" C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N -HMDB0000675 253.80893684 254.81621324 252.80166044 Iodine I2 PNDPGZBMCMUPRI-UHFFFAOYSA-N -HMDB0000676 268.05514839 269.06242479 267.04787199 L-Homocystine C8H16N2O4S2 ZTVZLYBCZNMWCF-ZBHICJROSA-N -HMDB0000684 208.08479226 209.09206866 207.07751586 L-Kynurenine C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N -HMDB0000687 131.094628665 132.101905065 130.087352265 L-Leucine C6H13NO2 ROHFNLRQFUQHCH-YFKPBYRVSA-N -HMDB0000691 104.010958616 105.018235016 103.003682216 "Malonic acid" C3H4O4 OFOBLEOULBTSOW-UHFFFAOYSA-N -HMDB0000692 55.934942133 56.942218533 54.927665733 Fe2+ Fe CWYNVVGOOAEACU-UHFFFAOYSA-N -HMDB0000694 148.037173366 149.044449766 147.029896966 "L-2-Hydroxyglutaric acid" C5H8O5 HWXBTNAVRSUOJR-VKHMYHEASA-N -HMDB0000695 130.062994186 131.070270586 129.055717786 Ketoleucine C6H10O3 BKAJNAXTPSGJCU-UHFFFAOYSA-N -HMDB0000696 149.051049291 150.058325691 148.043772891 L-Methionine C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N -HMDB0000700 90.031694058 91.038970458 89.024417658 "Hydroxypropionic acid" C3H6O3 ALRHLSYJTWAHJZ-UHFFFAOYSA-N -HMDB0000710 104.047344122 105.054620522 103.040067722 "4-Hydroxybutyric acid" C4H8O3 SJZRECIVHVDYJC-UHFFFAOYSA-N -HMDB0000714 179.058243159 180.065519559 178.050966759 "Hippuric acid" C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N -HMDB0000715 189.042593095 190.049869495 188.035316695 "Kynurenic acid" C10H7NO3 HCZHHEIFKROPDY-UHFFFAOYSA-N -HMDB0000718 102.068079564 103.075355964 101.060803164 "Isovaleric acid" C5H10O2 GWYFCOCPABKNJV-UHFFFAOYSA-N -HMDB0000721 172.08479226 173.09206866 171.07751586 Glycylproline C7H12N2O3 KZNQNBZMBZJQJO-UHFFFAOYSA-N -HMDB0000725 131.058243159 132.065519559 130.050966759 4-Hydroxyproline C5H9NO3 PMMYEEVYMWASQN-DMTCNVIQSA-N -HMDB0000742 135.035399227 136.042675627 134.028122827 Homocysteine C4H9NO2S FFFHZYDWPBMWHY-UHFFFAOYSA-N -HMDB0000744 134.021523302 135.028799702 133.014246902 "Malic acid" C4H6O5 BJEPYKJPYRNKOW-UHFFFAOYSA-N -HMDB0000745 240.122240398 241.129516798 239.114963998 Homocarnosine C10H16N4O3 CCLQKVKJOGVQLU-QMMMGPOBSA-N -HMDB0000746 132.07864425 133.08592065 131.07136785 "Hydroxyisocaproic acid" C6H12O3 LVRFTAZAXQPQHI-YFKPBYRVSA-N -HMDB0000751 150.05282343 151.06009983 149.04554703 L-Threo-2-pentulose C5H10O5 ZAQJHHRNXZUBTE-WVZVXSGGSA-N -HMDB0000754 118.062994186 119.070270586 117.055717786 "3-Hydroxyisovaleric acid" C5H10O3 AXFYFNCPONWUHW-UHFFFAOYSA-N -HMDB0000755 182.057908808 183.065185208 181.050632408 "Hydroxyphenyllactic acid" C9H10O4 JVGVDSSUAVXRDY-UHFFFAOYSA-N -HMDB0000763 191.058243159 192.065519559 190.050966759 "5-Hydroxyindoleacetic acid" C10H9NO3 DUUGKQCEGZLZNO-UHFFFAOYSA-N -HMDB0000765 182.07903818 183.08631458 181.07176178 Mannitol C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N -HMDB0000784 188.104859 189.1121354 187.0975826 "Azelaic acid" C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N -HMDB0000787 241.117489371 242.124765771 240.110212971 Sapropterin C9H15N5O3 FNKQXYHWGSIFBK-BYAPIUGTSA-N -HMDB0000797 454.073708604 455.080985004 453.066432204 SAICAR C13H19N4O12P NAQGHJTUZRHGAC-ZZZDFHIKSA-N -HMDB0000806 228.20893014 229.21620654 227.20165374 "Myristic acid" C14H28O2 TUNFSRHWOTWDNC-UHFFFAOYSA-N -HMDB0000812 175.048072403 176.055348803 174.040796003 "N-Acetyl-L-aspartic acid" C6H9NO5 OTCCIMWXFLJLIA-BYPYZUCNSA-N -HMDB0000819 183.089543287 184.096819687 182.082266887 Normetanephrine C9H13NO3 YNYAYWLBAHXHLL-UHFFFAOYSA-N -HMDB0000824 217.131408101 218.138684501 216.124131701 Propionylcarnitine C10H19NO4 UFAHZIUFPNSHSL-UHFFFAOYSA-N -HMDB0000827 284.271530396 285.278806796 283.264253996 "Stearic acid" C18H36O2 QIQXTHQIDYTFRH-UHFFFAOYSA-N -HMDB0000830 267.095416525 268.102692925 266.088140125 "Neuraminic acid" C9H17NO8 CERZMXAJYMMUDR-YOQZMRDMSA-N -HMDB0000845 253.081103865 254.088380265 252.073827465 Neopterin C9H11N5O4 BMQYVXCPAOLZOK-UHFFFAOYSA-N -HMDB0000863 60.057514878 61.064791278 59.050238478 "Isopropyl alcohol" C3H8O KFZMGEQAYNKOFK-UHFFFAOYSA-N -HMDB0000870 111.079647303 112.086923703 110.072370903 Histamine C5H9N3 NTYJJOPFIAHURM-UHFFFAOYSA-N -HMDB0000883 117.078978601 118.086255001 116.071702201 L-Valine C5H11NO2 KZSNJWFQEVHDMF-BYPYZUCNSA-N -HMDB0000893 174.089208936 175.096485336 173.081932536 "Suberic acid" C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N -HMDB0000895 146.118103761 147.125380161 145.110827361 "Acetylcholine " C7H16NO2 OIPILFWXSMYKGL-UHFFFAOYSA-N -HMDB0000898 125.095297367 126.102573767 124.088020967 1-Methylhistamine C6H11N3 FHQDWPCFSJMNCT-UHFFFAOYSA-N -HMDB0000904 175.095691297 176.102967697 174.088414897 Citrulline C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N -HMDB0000906 59.073499293 60.080775693 58.066222893 Trimethylamine C3H9N GETQZCLCWQTVFV-UHFFFAOYSA-N -HMDB0000912 383.107712545 384.114988945 382.100436145 Succinyladenosine C14H17N5O8 VKGZCEJTCKHMRL-VWJPMABRSA-N -HMDB0000929 204.089877638 205.097154038 203.082601238 L-Tryptophan C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N -HMDB0000939 384.12158847 385.12886487 383.11431207 S-Adenosylhomocysteine C14H20N6O5S ZJUKTBDSGOFHSH-WFMPWKQPSA-N -HMDB0000990 44.02621475 45.03349115 43.01893835 Acetaldehyde C2H4O IKHGUXGNUITLKF-UHFFFAOYSA-N -HMDB0000996 153.009578407 154.016854807 152.002302007 3-Sulfinoalanine C3H7NO4S WVMUCBHSEHBMKA-REOHCLBHSA-N -HMDB0001035 1045.534514801 1046.541791201 1044.527238401 "Angiotensin II" C50H71N13O12 CZGUSIXMZVURDU-JZXHSEFVSA-N -HMDB0001043 304.240230268 305.247506668 303.232953868 "Arachidonic acid" C20H32O2 YZXBAPSDXZZRGB-DOFZRALJSA-N -HMDB0001046 176.094963016 177.102239416 175.087686616 Cotinine C10H12N2O UIKROCXWUNQSPJ-UHFFFAOYSA-N -HMDB0001067 304.090665498 305.097941898 303.083389098 "N-Acetylaspartylglutamic acid" C11H16N2O8 OPVPGKGADVGKTG-UHFFFAOYSA-N -HMDB0001085 336.230059512 337.237335912 335.222783112 "Leukotriene B4" C20H32O4 VNYSSYRCGWBHLG-AMOLWHMGSA-N -HMDB0001123 137.047678473 138.054954873 136.040402073 "2-Aminobenzoic acid" C7H7NO2 RWZYAGGXGHYGMB-UHFFFAOYSA-N -HMDB0001139 354.240624198 355.247900598 353.233347798 "Prostaglandin F2a" C20H34O5 PXGPLTODNUVGFL-UAAPODJFSA-N -HMDB0001185 399.145063566 400.152339966 398.137787166 S-Adenosylmethionine C15H23N6O5S MEFKEPWMEQBLKI-AIRLBKTGSA-O -HMDB0001189 179.094628665 180.101905065 178.087352265 2(N)-Methyl-norsalsolinol C10H13NO2 WETXYFNVBDLWIW-UHFFFAOYSA-N -HMDB0001198 625.303300807 626.310577207 624.296024407 "Leukotriene C4" C30H47N3O9S GWNVDXQDILPJIG-NXOLIXFESA-N -HMDB0001201 443.024329371 444.031605771 442.017052971 "Guanosine diphosphate" C10H15N5O11P2 QGWNDRXFNXRZMB-UUOKFMHZSA-N -HMDB0001220 352.224974134 353.232250534 351.217697734 "Prostaglandin E2" C20H32O5 XEYBRNLFEZDVAW-ARSRFYASSA-N -HMDB0001247 26.981538441 27.988814841 25.974262041 Aluminum Al XAGFODPZIPBFFR-UHFFFAOYSA-N -HMDB0001256 202.215746852 203.223023252 201.208470452 Spermine C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N -HMDB0001257 145.157897623 146.165174023 144.150621223 Spermidine C7H19N3 ATHGHQPFGPMSJY-UHFFFAOYSA-N -HMDB0001259 102.031694058 103.038970458 101.024417658 "Succinic acid semialdehyde" C4H6O3 UIUJIQZEACWQSV-UHFFFAOYSA-N -HMDB0001273 522.990659781 523.997936181 521.983383381 "Guanosine triphosphate" C10H16N5O14P3 XKMLYUALXHKNFT-UUOKFMHZSA-N -HMDB0001302 97.905407846 98.912684246 96.898131446 Molybdenum Mo MMVYPOCJESWGTC-UHFFFAOYSA-N -HMDB0001310 89.047678473 90.054954873 88.040402073 D-Alanine C3H7NO2 QNAYBMKLOCPYGJ-UWTATZPHSA-N -HMDB0001311 90.031694058 91.038970458 89.024417658 "D-Lactic acid" C3H6O3 JVTAAEKCZFNVCJ-UWTATZPHSA-N -HMDB0001314 345.047434275 346.054710675 344.040157875 "Cyclic GMP" C10H12N5O7P ZOOGRGPOEVQQDX-UUOKFMHZSA-N -HMDB0001315 30.973761512 31.981037912 29.966485112 Phosphorus P OAICVXFJPJFONN-UHFFFAOYSA-N -HMDB0001325 188.152477894 189.159754294 187.145201494 N6,N6,N6-Trimethyl-L-lysine C9H20N2O2 MXNRLFUSFKVQSK-QMMMGPOBSA-N -HMDB0001327 84.911789341 85.919065741 83.904512941 Rubidium Rb NCCSSGKUIKYAJD-UHFFFAOYSA-N -HMDB0001333 54.938049636 55.945326036 53.930773236 Manganese Mn WAEMQWOKJMHJLA-UHFFFAOYSA-N -HMDB0001336 168.042258744 169.049535144 167.034982344 "3,4-Dihydroxybenzeneacetic acid" C8H8O4 CFFZDZCDUFSOFZ-UHFFFAOYSA-N -HMDB0001341 427.029414749 428.036691149 426.022138349 ADP C10H15N5O10P2 XTWYTFMLZFPYCI-KQYNXXCUSA-N -HMDB0001348 731.606699942 732.613976342 730.599423542 SM(d18:1/18:0) C41H84N2O6P LKQLRGMMMAHREN-YJFXYUILSA-O -HMDB0001349 79.916521828 80.923798228 78.909245428 Selenium Se MFSBVGSNNPNWMD-UHFFFAOYSA-N -HMDB0001355 291.033029765 292.040306165 290.025753365 Parathion C10H14NO5PS LCCNCVORNKJIRZ-UHFFFAOYSA-N -HMDB0001372 425.044967696 426.052244096 424.037691296 "Thiamine pyrophosphate" C12H19N4O7P2S AYEKOFBPNLCAJY-UHFFFAOYSA-O -HMDB0001389 232.121177766 233.128454166 231.113901366 Melatonin C13H16N2O2 DRLFMBDRBRZALE-UHFFFAOYSA-N -HMDB0001396 459.186631567 460.193907967 458.179355167 "5-Methyltetrahydrofolic acid" C20H25N7O6 ZNOVTXRBGFNYRX-ZGTCLIOFSA-N -HMDB0001403 352.224974134 353.232250534 351.217697734 "Prostaglandin D2" C20H32O5 BHMBVRSPMRCCGG-OUTUXVNYSA-N -HMDB0001414 88.100048394 89.107324794 87.092771994 Putrescine C4H12N2 KIDHWZJUCRJVML-UHFFFAOYSA-N -HMDB0001419 402.349780716 403.357057116 401.342504316 24-Hydroxycholesterol C27H46O2 IOWMKBFJCNLRTC-XWXSNNQWSA-N -HMDB0001431 168.089877638 169.097154038 167.082601238 Pyridoxamine C8H12N2O2 NHZMQXZHNVQTQA-UHFFFAOYSA-N -HMDB0001432 130.121846468 131.129122868 129.114570068 Agmatine C5H14N4 QYPPJABKJHAVHS-UHFFFAOYSA-N -HMDB0001434 211.084457909 212.091734309 210.077181509 3-Methoxytyrosine C10H13NO4 PFDUUKDQEHURQC-UHFFFAOYSA-N -HMDB0001449 318.255880332 319.263156732 317.248603932 Allopregnanolone C21H34O2 AURFZBICLPNKBZ-SYBPFIFISA-N -HMDB0001452 352.224974134 353.232250534 351.217697734 "Thromboxane A2" C20H32O5 DSNBHJFQCNUKMA-SCKDECHMSA-N -HMDB0001453 57.975144695 58.982421095 56.967868295 Thiocyanate CNS ZMZDMBWJUHKJPS-UHFFFAOYSA-M -HMDB0001475 89.904703679 90.911980079 88.897427279 Zirconium Zr GBNDTYKAOXLLID-UHFFFAOYSA-N -HMDB0001478 71.949056008 72.956332408 70.941779608 Gallium GaH3 PHMDYZQXPPOZDG-UHFFFAOYSA-N -HMDB0001488 123.032028409 124.039304809 122.024752009 "Nicotinic acid" C6H5NO2 PVNIIMVLHYAWGP-UHFFFAOYSA-N -HMDB0001490 184.073558872 185.080835272 183.066282472 Vanylglycol C9H12O4 FBWPWWWZWKPJFL-UHFFFAOYSA-N -HMDB0001491 247.024573569 248.031849969 246.017297169 "Pyridoxal 5'-phosphate" C8H10NO6P NGVDGCNFYWLIFO-UHFFFAOYSA-N -HMDB0001496 402.349780716 403.357057116 401.342504316 7a-Hydroxycholesterol C27H46O2 OYXZMSRRJOYLLO-AWBHSAGMSA-N -HMDB0001509 352.224974134 353.232250534 351.217697734 "20-Hydroxy-leukotriene B4" C20H32O5 PTJFJXLGRSTECQ-PSPARDEHSA-N -HMDB0001522 73.063997239 74.071273639 72.056720839 Methylguanidine C2H7N3 CHJJGSNFBQVOTG-UHFFFAOYSA-N -HMDB0001539 202.14297584 203.15025224 201.13569944 "Asymmetric dimethylarginine" C8H18N4O2 YDGMGEXADBMOMJ-LURJTMIESA-N -HMDB0001545 167.058243159 168.065519559 166.050966759 Pyridoxal C8H9NO3 RADKZDMFGJYCBB-UHFFFAOYSA-N -HMDB0001565 184.073869485 185.081145885 183.066593085 Phosphorylcholine C5H15NO4P YHHSONZFOIEMCP-UHFFFAOYSA-O -HMDB0001644 150.05282343 151.06009983 149.04554703 D-Xylulose C5H10O5 ZAQJHHRNXZUBTE-WUJLRWPWSA-N -HMDB0001659 58.041864814 59.049141214 57.034588414 Acetone C3H6O CSCPPACGZOOCGX-UHFFFAOYSA-N -HMDB0001830 314.224580204 315.231856604 313.217303804 Progesterone C21H30O2 RJKFOVLPORLFTN-LEKSSAKUSA-N -HMDB0001842 59.048347175 60.055623575 58.041070775 Guanidine CH5N3 ZRALSGWEFCBTJO-UHFFFAOYSA-N -HMDB0001847 194.080375584 195.087651984 193.073099184 Caffeine C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N -HMDB0001851 152.068473494 153.075749894 151.061197094 L-Arabitol C5H12O5 HEBKCHPVOIAQTA-IMJSIDKUSA-N -HMDB0001855 177.078978601 178.086255001 176.071702201 5-Hydroxytryptophol C10H11NO2 KQROHCSYOGBQGJ-UHFFFAOYSA-N -HMDB0001859 151.063328537 152.070604937 150.056052137 Acetaminophen C8H9NO2 RZVAJINKPMORJF-UHFFFAOYSA-N -HMDB0001860 180.06472552 181.07200192 179.05744912 Paraxanthine C7H8N4O2 QUNWUDVFRNGTCO-UHFFFAOYSA-N -HMDB0001873 88.0524295 89.0597059 87.0451531 "Isobutyric acid" C4H8O2 KQNPFQTWMSNSAP-UHFFFAOYSA-N -HMDB0001875 32.02621475 33.03349115 31.01893835 Methanol CH4O OKKJLVBELUTLKV-UHFFFAOYSA-N -HMDB0001881 76.0524295 77.0597059 75.0451531 "Propylene glycol" C3H8O2 DNIAPMSPPWPWGF-UHFFFAOYSA-N -HMDB0001889 180.06472552 181.07200192 179.05744912 Theophylline C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N -HMDB0001893 430.381080844 431.388357244 429.373804444 alpha-Tocopherol C29H50O2 GVJHHUAWPYXKBD-IEOSBIPESA-N -HMDB0001896 191.094628665 192.101905065 190.087352265 5-Methoxytryptophol C11H13NO2 QLWKTGDEPLRFAT-UHFFFAOYSA-N -HMDB0001897 1346.728146002 1347.735422402 1345.720869602 "Substance P" C63H98N18O13S ADNPLDHMAVUMIW-SGTHPBLKSA-N -HMDB0001904 226.05897144 227.06624784 225.05169504 3-Nitrotyrosine C9H10N2O5 FBTSQILOGYXGMD-LURJTMIESA-N -HMDB0001920 271.193614427 272.200890827 270.186338027 Dextromethorphan C18H25NO MKXZASYAUGDDCJ-CGTJXYLNSA-N -HMDB0001925 206.13067982 207.13795622 205.12340342 Ibuprofen C13H18O2 HEFNNWSXXWATRW-UHFFFAOYSA-N -HMDB0001929 361.143784348 362.151060748 360.136507948 Levofloxacin C18H20FN3O4 GSDSWSVVBLHKDQ-JTQLQIEISA-N -HMDB0001959 231.158291553 232.165567953 230.151015153 Gamma-Aminobutyryl-lysine C10H21N3O3 OCBQYJFUZHJRIU-UHFFFAOYSA-N -HMDB0001960 123.933496699 124.940773099 122.926220299 Tin H4Sn PXQLTWWGPFDWNT-UHFFFAOYSA-N -HMDB0001966 47.947947053 48.955223453 46.940670653 Titanium Ti LCKIEQZJEYYRIY-UHFFFAOYSA-N -HMDB0001980 1055.431705989 1056.438982389 1054.424429589 Vasopressin C46H65N13O12S2 BJFIDCADFRDPIO-ZCCHBGLBSA-N -HMDB0001989 183.950932553 184.958208953 182.943656153 Tungsten W YFGRPIXHCIXTLM-UHFFFAOYSA-N -HMDB0002013 231.14705816 232.15433456 230.13978176 Butyrylcarnitine C11H21NO4 QWYFHHGCZUCMBN-SECBINFHSA-N -HMDB0002017 121.089149357 122.096425757 120.081872957 1-Phenylethylamine C8H11N RQEUFEKYXDPUSK-UHFFFAOYSA-N -HMDB0002024 126.042927446 127.050203846 125.035651046 "Imidazoleacetic acid" C5H6N2O2 PRJKNHOMHKJCEJ-UHFFFAOYSA-N -HMDB0002027 384.33921603 385.34649243 383.33193963 8-Dehydrocholesterol C27H44O VUKORTMHZDZZFR-BXAZICILSA-N -HMDB0002031 146.069142196 147.076418596 145.061865796 "Ureidoisobutyric acid" C5H10N2O3 PHENTZNALBMCQD-UHFFFAOYSA-N -HMDB0002032 167.044324429 168.051600829 166.037048029 8-Hydroxyguanine C5H5N5O2 CLGFIVUFZRGQRP-UHFFFAOYSA-N -HMDB0002038 160.121177766 161.128454166 159.113901366 N(6)-Methyllysine C7H16N2O2 PQNASZJZHFPQLE-LURJTMIESA-N -HMDB0002044 299.086583173 300.093859573 298.079306773 8-Hydroxyguanosine C10H13N5O6 FPGSEBKFEJEOSA-UMMCILCDSA-N -HMDB0002061 "Hyaluronic acid" (C14H21NO11)nH2O LJKKEBYAXYCTNF-GIXQJHCPSA-N -HMDB0002100 299.282429433 300.289705833 298.275153033 Palmitoylethanolamide C18H37NO2 HXYVTAGFYLMHSO-UHFFFAOYSA-N -HMDB0002103 402.349780716 403.357057116 401.342504316 27-Hydroxycholesterol C27H46O2 FYHRJWMENCALJY-YSQMORBQSA-N -HMDB0002111 18.010564686 19.017841086 17.003288286 Water H2O XLYOFNOQVPJJNP-UHFFFAOYSA-N -HMDB0002151 78.013935504 79.021211904 77.006659104 "Dimethyl sulfoxide" C2H6OS IAZDPXIOMUYVGZ-UHFFFAOYSA-N -HMDB0002174 1328.563777 1329.5710534 1327.5565006 Cobalamin C62H88CoN13O14P NSLAUEAQDBERRV-DSRCUDDDSA-L -HMDB0002175 27.976926533 28.984202933 26.969650133 Silicon Si RWMKKWXZFRMVPB-UHFFFAOYSA-N -HMDB0002179 62.995642896 64.002919296 61.988366496 Peroxynitrite HNO3 CMFNMSMUKZHDEY-UHFFFAOYSA-N -HMDB0002183 328.240230268 329.247506668 327.232953868 "Docosahexaenoic acid" C22H32O2 MBMBGCFOFBJSGT-KUBAVDMBSA-N -HMDB0002200 439.239244469 440.246520869 438.231968069 "Leukotriene E4" C23H37NO5S OTZRAYGBFWZKMX-FRFVZSDQSA-N -HMDB0002243 123.032028409 124.039304809 122.024752009 "Picolinic acid" C6H5NO2 SIOXPEMLGUPBBT-UHFFFAOYSA-N -HMDB0002265 338.245709576 339.252985976 337.238433176 14,15-DiHETrE C20H34O4 SYAWGTIVOGUZMM-ILYOTBPNSA-N -HMDB0002274 1343.587806391 1344.595082791 1342.580529991 Methylcobalamin C63H91CoN13O14P JEWJRMKHSMTXPP-WZHZPDAFSA-L -HMDB0002283 320.23514489 321.24242129 319.22786849 14R,15S-EpETrE C20H32O3 JBSCUHKPLGKXKH-LLZJRKGESA-N -HMDB0002290 74.921596417 75.928872817 73.914320017 Arsenic As LULLIKNODDLMDQ-UHFFFAOYSA-N -HMDB0002303 62.019020882 63.026297282 61.011744482 Dimethylsulfide C2H6S QMMFVYPAHWMCMS-UHFFFAOYSA-N -HMDB0002311 338.245709576 339.252985976 337.238433176 8,9-DiHETrE C20H34O4 DCJBINATHQHPKO-TYAUOURKSA-N -HMDB0002314 338.245709576 339.252985976 337.238433176 11,12-DiHETrE C20H34O4 LRPPQRCHCPFBPE-KROJNAHFSA-N -HMDB0002386 11.009305466 12.016581866 10.002029066 Boron B FRWDHMWMHYXNLW-UHFFFAOYSA-N -HMDB0002387 9.012182135 10.019458535 8.004905735 Beryllium Be PWOSZCQLSAMRQW-UHFFFAOYSA-N -HMDB0002457 57.935347922 58.942624322 56.928071522 Nickel Ni VEQPNABPJHWNSG-UHFFFAOYSA-N -HMDB0002500 78.918337647 79.925614047 77.911061247 Bromide Br CPELXLSAUQHCOX-UHFFFAOYSA-M -HMDB0002503 50.943963675 51.951240075 49.936687275 Vanadium V KOKKJWHERHSKEB-UHFFFAOYSA-N -HMDB0002659 106.90509302 107.91236942 105.89781662 Silver Ag FOIXSVOLVBLSDH-UHFFFAOYSA-N -HMDB0002666 344.070812254 345.078088654 343.063535854 "Thiamine monophosphate" C12H17N4O4PS HZSAJDVWZRBGIF-UHFFFAOYSA-N -HMDB0002712 164.068473494 165.075749894 163.061197094 1,5-Anhydrosorbitol C6H12O5 MPCAJMNYNOGXPB-SLPGGIOYSA-N -HMDB0002786 47.000728281 48.008004681 45.993451881 Nitrite HNO2 IOVCWXUNBOPUCH-UHFFFAOYSA-N -HMDB0002820 140.05857751 141.06585391 139.05130111 "Methylimidazoleacetic acid" C6H8N2O2 ZHCKPJGJQOPTLB-UHFFFAOYSA-N -HMDB0002825 180.06472552 181.07200192 179.05744912 Theobromine C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N -HMDB0002865 1006.436457016 1007.443733416 1005.429180616 Oxytocin C43H66N12O12S2 XNOPRXBHLZRZKH-MQYCRUOZSA-N -HMDB0002878 61.987817871 62.995094271 60.980541471 Nitrate NO3 NHNBFGGVMKEFGY-UHFFFAOYSA-N -HMDB0002886 370.23553882 371.24281522 369.22826242 "6-Keto-prostaglandin F1a" C20H34O6 KFGOFTHODYBSGM-ZUNNJUQCSA-N -HMDB0002917 152.068473494 153.075749894 151.061197094 D-Xylitol C5H12O5 HEBKCHPVOIAQTA-NGQZWQHPSA-N -HMDB0002961 290.224580204 291.231856604 289.217303804 Dihydrotestosterone C19H30O2 NVKAWKQGWWIWPM-ABEVXSGRSA-N -HMDB0002994 122.057908808 123.065185208 121.050632408 Erythritol C4H10O4 UNXHWFMMPAWVPI-ZXZARUISSA-N -HMDB0003080 496.26070819 497.26798459 495.25343179 "Leukotriene D4" C25H40N2O6S YEESKJGWJFYOOK-IJHYULJSSA-N -HMDB0003157 175.059305791 176.066582191 174.052029391 "Guanidinosuccinic acid" C5H9N3O4 VVHOUVWJCQOYGG-REOHCLBHSA-N -HMDB0003208 296.307915902 297.315192302 295.300639502 Thromboxane C20H40O RZWIIPASKMUIAC-VQTJNVASSA-N -HMDB0003229 254.224580204 255.231856604 253.217303804 "Palmitoleic acid" C16H30O2 SECPZKHBENQXJG-FPLPWBNLSA-N -HMDB0003252 370.23553882 371.24281522 369.22826242 "Thromboxane B2" C20H34O6 XNRNNGPBEPRNAR-JQBLCGNGSA-N -HMDB0003332 264.030373428 265.037649828 263.023097028 "3-Methoxy-4-Hydroxyphenylglycol sulfate" C9H12O7S SBKADJXSGGTEPN-UHFFFAOYSA-N -HMDB0003337 612.151961898 613.159238298 611.144685498 "Oxidized glutathione" C20H32N6O12S2 YPZRWBKMTBYPTK-UHFFFAOYSA-N -HMDB0003366 58.041864814 59.049141214 57.034588414 Propanal C3H6O NBBJYMSMWIIQGU-UHFFFAOYSA-N -HMDB0003378 29.997988627 31.005265027 28.990712227 "Nitric oxide" NO MWUXSHHQAYIFBG-UHFFFAOYSA-N -HMDB0003379 257.909555916 258.916832316 256.902279516 Triphosphate H5O10P3 UNXRWKVEANCORM-UHFFFAOYSA-N -HMDB0003406 105.042593095 106.049869495 104.035316695 D-Serine C3H7NO3 MTCFGRXMJLQNBG-UWTATZPHSA-N -HMDB0003464 145.085126611 146.092403011 144.077850211 "4-Guanidinobutanoic acid" C5H11N3O2 TUHVEAJXIMEOSA-UHFFFAOYSA-N -HMDB0003625 201.970625604 202.977902004 200.963349204 Mercury Hg BQPIGGFYSBELGY-UHFFFAOYSA-N -HMDB0003626 193.110278729 194.117555129 192.103002329 (R)-N-Methylsalsolinol C11H15NO2 RKMGOUZXGHZLBJ-SSDOTTSWSA-N -HMDB0003638 113.903358121 114.910634521 112.896081721 Cadmium Cd WLZRMCYVCSSEQC-UHFFFAOYSA-N -HMDB0003642 87.905614339 88.912890739 86.898337939 Strontium Sr PWYYWQHXAPXYMF-UHFFFAOYSA-N -HMDB0003671 114.10446507 115.11174147 113.09718867 2-Heptanone C7H14O CATSNJVOTSVZJV-UHFFFAOYSA-N -HMDB0003869 275.148120797 276.155397197 274.140844397 Epsilon-(gamma-Glutamyl)-lysine C11H21N3O5 JPKNLFVGUZRHOB-YUMQZZPRSA-N -HMDB0003876 320.23514489 321.24242129 319.22786849 15(S)-HETE C20H32O3 JSFATNQSLKRBCI-VAEKSGALSA-N -HMDB0003892 193.110278729 194.117555129 192.103002329 (S)-N-Methylsalsolinol C11H15NO2 RKMGOUZXGHZLBJ-ZETCQYMHSA-N -HMDB0003933 378.20155335 379.20882975 377.19427695 Pentosidine C17H26N6O4 AYEKKSTZQYEZPU-RYUDHWBXSA-N -HMDB0004063 197.105193351 198.112469751 196.097916951 Metanephrine C10H15NO3 JWJCTZKFYGDABJ-UHFFFAOYSA-N -HMDB0004080 347.282429433 348.289705833 346.275153033 Anandamide C22H37NO2 LGEQQWMQCRIYKG-DOFZRALJSA-N -HMDB0004085 298.28718046 299.29445686 297.27990406 "Tuberculostearic acid" C19H38O2 BEOUGZFCUMNGOU-UHFFFAOYSA-N -HMDB0004087 223.136099549 224.143375949 222.128823149 1-Benzyl-1,2,3,4-tetrahydroisoquinoline C16H17N YRYCIFUZSUMAAY-UHFFFAOYSA-N -HMDB0004118 120.903818044 121.911094444 119.896541644 Antimony Sb FAWGZAFXDJGWBB-UHFFFAOYSA-N -HMDB0004136 122.057908808 123.065185208 121.050632408 D-Threitol C4H10O4 UNXHWFMMPAWVPI-QWWZWVQMSA-N -HMDB0004138 196.966551609 197.973828009 195.959275209 Gold Au ZBKIUFWVEIBQRT-UHFFFAOYSA-N -HMDB0004142 137.905241273 138.912517673 136.897964873 Barium Ba XDFCIPNJCBUZJN-UHFFFAOYSA-N -HMDB0004143 180.947996346 181.955272746 179.940719946 Tantalum Ta WTKKCYNZRWIVKL-UHFFFAOYSA-N -HMDB0004207 275.148120797 276.155397197 274.140844397 Glutamyllysine C11H21N3O5 BBBXWRGITSUJPB-YUMQZZPRSA-N -HMDB0004225 173.080041233 174.087317633 172.072764833 2-Oxoarginine C6H11N3O3 ARBHXJXXVVHMET-UHFFFAOYSA-N -HMDB0004236 334.214409448 335.221685848 333.207133048 "Prostaglandin B2" C20H30O4 PRFXRIUZNKLRHM-RYPCXPIFSA-N -HMDB0004259 264.11100701 265.11828341 263.10373061 Acetyl-N-formyl-5-methoxykynurenamine C13H16N2O4 JYWNYMJKURVPFH-UHFFFAOYSA-N -HMDB0004264 320.23514489 321.24242129 319.22786849 "14,15-Epoxy-5,8,11-eicosatrienoic acid" C20H32O3 JBSCUHKPLGKXKH-ILYOTBPNSA-N -HMDB0004362 156.115029756 157.122306156 155.107753356 4-Hydroxynonenal C9H16O2 JVJFIQYAHPMBBX-FNORWQNLSA-N -HMDB0004620 216.122240398 217.129516798 215.114963998 N-a-Acetyl-L-arginine C8H16N4O3 SNEIUMQYRCDYCH-LURJTMIESA-N -HMDB0004628 207.97663585 208.98391225 206.96935945 Lead Pb RVPVRDXYQKGNMQ-UHFFFAOYSA-N -HMDB0004645 336.073969576 337.081245976 335.066693176 S-Nitrosoglutathione C10H16N4O7S HYHSBSXUHZOYLX-WDSKDSINSA-N -HMDB0004659 280.31300128 281.32027768 279.30572488 8-Isoprostane C20H40 UKVVPDHLUHAJNZ-UXHICEINSA-N -HMDB0004666 378.277009704 379.284286104 377.269733304 2-Arachidonylglycerol C23H38O4 RCRCTBLIHCHWDZ-DOFZRALJSA-N -HMDB0004667 296.23514489 297.24242129 295.22786849 "13S-hydroxyoctadecadienoic acid" C18H32O3 HNICUWMFWZBIFP-IRQZEAMPSA-N -HMDB0004669 294.219494826 295.226771226 293.212218426 9-OxoODE C18H30O3 LUZSWWYKKLTDHU-ZJHFMPGASA-N -HMDB0004670 296.23514489 297.24242129 295.22786849 "Alpha-dimorphecolic acid" C18H32O3 NPDSHTNEKLQQIJ-UINYOVNOSA-N -HMDB0004679 320.23514489 321.24242129 319.22786849 8-HETE C20H32O3 NLUNAYAEIJYXRB-VYOQERLCSA-N -HMDB0004682 320.23514489 321.24242129 319.22786849 11(R)-HETE C20H32O3 GCZRCCHPLVMMJE-RSPKXIRXSA-N -HMDB0004701 296.23514489 297.24242129 295.22786849 "9,10-Epoxyoctadecenoic acid" C18H32O3 FBUKMFOXMZRGRB-YFHOEESVSA-N -HMDB0004702 296.23514489 297.24242129 295.22786849 12,13-EpOME C18H32O3 CCPPLLJZDQAOHD-FLIBITNWSA-N -HMDB0004704 314.245709576 315.252985976 313.238433176 9,10-DHOME C18H34O4 XEBKSQSGNGRGDW-YFHOEESVSA-N -HMDB0004705 314.245709576 315.252985976 313.238433176 12,13-DHOME C18H34O4 CQSLTKIXAJTQGA-FLIBITNWSA-N -HMDB0004710 330.240624198 331.247900598 329.233347798 9,10,13-TriHOME C18H34O5 NTVFQBIHLSPEGQ-SYMVGPSASA-N -HMDB0004983 94.008850126 95.016126526 93.001573726 "Dimethyl sulfone" C2H6O2S HHVIBTZHLRERCL-UHFFFAOYSA-N -HMDB0004988 140.05857751 141.06585391 139.05130111 "Pi-Methylimidazoleacetic acid" C6H8N2O2 UJCGYTCAMOHYCG-UHFFFAOYSA-N -HMDB0005021 383.166747749 384.174024149 382.159471349 Quetiapine C21H25N3O2S URKOMYMAXPYINW-UHFFFAOYSA-N -HMDB0005199 179.094628665 180.101905065 178.087352265 (R)-Salsolinol C10H13NO2 IBRKLUSXDYATLG-UHFFFAOYSA-N -HMDB0005768 337.175004249 338.182280649 336.167727849 Kyotorphin C15H23N5O4 JXNRXNCCROJZFB-RYUDHWBXSA-N -HMDB0005949 7.016004049 8.023280449 6.008727649 Lithium Li HBBGRARXTFLTSG-UHFFFAOYSA-N -HMDB0005994 100.088815006 101.096091406 99.081538606 Hexanal C6H12O JARKCYVAAOWBJS-UHFFFAOYSA-N -HMDB0005998 320.23514489 321.24242129 319.22786849 "20-Hydroxyeicosatetraenoic acid" C20H32O3 NNDIXBJHNLFJJP-DTLRTWKJSA-N -HMDB0006059 366.204238692 367.211515092 365.196962292 "20-Carboxy-leukotriene B4" C20H30O6 SXWGPVJGNOLNHT-VFLUTPEKSA-N -HMDB0006088 180.063388116 181.070664516 179.056111716 scyllo-Inositol C6H12O6 CDAISMWEOUEBRE-CDRYSYESSA-N -HMDB0006111 320.23514489 321.24242129 319.22786849 12-HETE C20H32O3 ZNHVWPKMFKADKW-FYMOKONMSA-N -HMDB0006112 72.021129372 73.028405772 71.013852972 Malondialdehyde C3H4O2 WSMYVTOQOOLQHP-UHFFFAOYSA-N -HMDB0006119 402.349780716 403.357057116 401.342504316 7b-Hydroxycholesterol C27H46O2 OYXZMSRRJOYLLO-KGZHIOMZSA-N -HMDB0006478 86.073164942 87.080441342 85.065888542 Iso-Valeraldehyde C5H10O YGHRJJRRZDOVPD-UHFFFAOYSA-N -HMDB0006483 133.037507717 134.044784117 132.030231317 "D-Aspartic acid" C4H7NO4 CKLJMWTZIZZHCS-UWTATZPHSA-N -HMDB0006695 228.11100701 229.11828341 227.10373061 Prolylhydroxyproline C10H16N2O4 ONPXCLZMBSJLSP-CSMHCCOUSA-N -HMDB0006730 609.239454997 610.246731397 608.232178597 QYNAD C25H35N7O11 WKBAPRRMZYHPNB-BXBUPLCLSA-N -HMDB0010169 703.575399814 704.582676214 702.568123414 SM(d18:1/16:0) C39H80N2O6P RWKUXQNLWDTSLO-GWQJGLRPSA-O -HMDB0010210 318.219494826 319.226771226 317.212218426 15-KETE C20H30O3 YGJTUEISKATQSM-USWFWKISSA-N -HMDB0010222 320.23514489 321.24242129 319.22786849 9-HETE C20H32O3 KATOYYZUTNAWSA-DLJQHUEDSA-N -HMDB0010223 296.23514489 297.24242129 295.22786849 9-HODE C18H32O3 NPDSHTNEKLQQIJ-SIGMCMEVSA-N -HMDB0010384 523.363789599 524.371065999 522.356513199 LysoPC(18:0) C26H54NO7P IHNKQIMGVNPMTC-RUZDIDTESA-N -HMDB0010395 543.332489471 544.339765871 542.325213071 LysoPC(20:4(5Z,8Z,11Z,14Z)) C28H50NO7P LAXQYRRMGGEGOH-JXRLJXCWSA-N -HMDB0010396 543.332489471 544.339765871 542.325213071 LysoPC(20:4(8Z,11Z,14Z,17Z)) C28H50NO7P GOMVPVRDBLLHQC-VEJNOCSESA-N -HMDB0010409 320.23514489 321.24242129 319.22786849 11,12-EpETrE C20H32O3 DXOYQVHGIODESM-IQCOFVSKSA-N -HMDB0011134 320.23514489 321.24242129 319.22786849 5-HETE C20H32O3 KGIJOOYOSFUGPC-JGKLHWIESA-N -HMDB0011620 125.929815379 126.937091779 124.922538979 Arsenite AsH3O3 GCPXMJHSNVMWNM-UHFFFAOYSA-N -HMDB0011697 815.700600326 816.707876726 814.693323926 SM(d18:1/24:0) C47H96N2O6P QEDPUVGSSDPBMD-XTAIVQBESA-O -HMDB0011698 843.731900454 844.739176854 842.724624054 SM(d18:1/26:0) C49H100N2O6P VRAWSAPVSSLIRI-MVUJCARGSA-O -HMDB0011738 275.111735291 276.119011691 274.104458891 N2-gamma-Glutamylglutamine C10H17N3O6 JBFYFLXEJFQWMU-WDSKDSINSA-N -HMDB0012100 728.583224846 729.590501246 727.575948446 SM(d18:1/18:1(11Z)) C41H81N2O6P FZMKZVXNTLAHFD-RTEXEOPXSA-N -HMDB0012101 728.583224846 729.590501246 727.575948446 SM(d18:1/18:1(9Z)) C41H81N2O6P NBEADXWAAWCCDG-QDDWGVBQSA-N -HMDB0012107 812.67712523 813.68440163 811.66984883 SM(d18:1/24:1(15Z)) C47H93N2O6P WKZHECFHXLTOLJ-QYKFWSDSSA-N -HMDB0012895 1027.400405861 1028.407682261 1026.393129461 "Arginine vasopressin 1-8" C44H61N13O12S2 SXYIOPJBWYQZRQ-VMPYSSHJSA-N -HMDB0012935 1474.912295913 1475.919572313 1473.905019513 "Dynorphin A" C69H116N23O13 ZIHYAUCIMOSJIH-QGLXRRFISA-O -HMDB0013072 1650.73230468 1651.73958108 1649.72502828 Somatostatin C77H106N18O19S2 KTEPWBJBSMMZIC-LJTSQLRWSA-N -HMDB0013122 507.368874977 508.376151377 506.361598577 LysoPC(P-18:0) C26H54NO6P WBOMIOWRFSPZMC-AYICAFKVSA-N -HMDB0013125 233.126322723 234.133599123 232.119046323 Hydroxypropionylcarnitine C10H19NO5 QJGJXKFJFRSERW-QMMMGPOBSA-N -HMDB0013128 246.169984677 247.177261077 245.162708277 Valerylcarnitine C12H24NO4 VSNFQQXVMPSASB-SNVBAGLBSA-O -HMDB0013461 840.708425358 841.715701758 839.701148958 SM(d18:1/26:1(17Z)) C49H97N2O6P YXEXWUZHFGYOHJ-UOJCCMJYSA-N -HMDB0013462 688.515539212 689.522815612 687.508262812 SM(d18:0/14:1(9Z)(OH)) C37H73N2O7P ZNHNJXWKKQKMBU-POWUNZFVSA-N -HMDB0013463 716.54683934 717.55411574 715.53956294 SM(d18:0/16:1(9Z)(OH)) C39H77N2O7P LPHMSPONPQCKTL-FKUNDBCPSA-N -HMDB0013464 702.567574782 703.574851182 701.560298382 SM(d18:0/16:1(9Z)) C39H79N2O6P CGVOQSQIYSUXAT-PPLFXBRHSA-N -HMDB0013465 754.59887491 755.60615131 753.59159851 SM(d18:0/20:2(11Z,14Z)) C43H83N2O6P YVTVVJRJLRHYSJ-XJRFMCMQSA-N -HMDB0013466 800.640739724 801.648016124 799.633463324 SM(d18:0/22:1(13Z)(OH)) C45H89N2O7P ZUSFLIGNJFDBRL-FYGIKZFGSA-N -HMDB0013467 798.62508966 799.63236606 797.61781326 SM(d18:0/22:2(13Z,16Z)(OH)) C45H87N2O7P DRKCMBAZIYFIGX-ZWLRGCNFSA-N -HMDB0013469 828.672039852 829.679316252 827.664763452 SM(d18:0/24:1(15Z)(OH)) C47H93N2O7P IOOMOQUTKQGEFH-BSZNTFKYSA-N -HMDB0013667 88.905847902 89.913124302 87.898571502 Yttrium Y VWQVUPCCIRVNHF-UHFFFAOYSA-N -HMDB0013668 101.904349503 102.911625903 100.897073103 Ruthenium Ru KJTLSVCANCCWHF-UHFFFAOYSA-N -HMDB0013669 132.90544687 133.91272327 131.89817047 Cesium Cs TVFDJXOCXUVLDH-UHFFFAOYSA-N -HMDB0013670 105.903483087 106.910759487 104.896206687 Palladium Pd KDLHZDBZIXYQEI-UHFFFAOYSA-N -HMDB0013671 194.964774449 195.972050849 193.957498049 Platinum Pt BASFCYQUMIYNBI-UHFFFAOYSA-N -HMDB0013672 139.905434035 140.912710435 138.898157635 Cerium Ce GWXLDORMOJMVQZ-UHFFFAOYSA-N -HMDB0015532 63.929146578 64.936422978 62.921870178 Zinc Zn HCHKCACWOHOZIP-UHFFFAOYSA-N -HMDB0029147 275.111735279 276.119011679 274.104458879 N-gamma-Glutamylglutamine C10H17N3O6 FCWNOQOVMGNKNG-WDSKDSINSA-N -HMDB0059655 148.037173366 149.044449766 147.029896966 2-Hydroxyglutarate C5H8O5 HWXBTNAVRSUOJR-UHFFFAOYSA-N
--- a/banks/CSF_v2019Jan17/CSF_v2019Jan17.tabular Tue Jan 14 05:21:23 2020 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,451 +0,0 @@ -HMDB_ID MzBank [M+H]+ [M-H]- MetName ChemFormula INChIkey -HMDB0000001 169.085126611 170.092403011 168.077850211 1-Methylhistidine C7H11N3O2 BRMWTNUJHUMWMS-LURJTMIESA-N -HMDB0000005 102.031694058 103.038970458 101.024417658 "2-Ketobutyric acid" C4H6O3 TYEYBOSBBBHJIV-UHFFFAOYSA-N -HMDB0000008 104.047344122 105.054620522 103.040067722 "2-Hydroxybutyric acid" C4H8O3 AFENDNXGAFYKQO-UHFFFAOYSA-N -HMDB0000011 104.047344122 105.054620522 103.040067722 "(R)-3-Hydroxybutyric acid" C4H8O3 WHBMMWSBFZVSSR-GSVOUGTGSA-N -HMDB0000012 228.074621504 229.081897904 227.067345104 Deoxyuridine C9H12N2O5 MXHRCPNRJAMMIM-SHYZEUOFSA-N -HMDB0000017 183.053157781 184.060434181 182.045881381 "4-Pyridoxic acid" C8H9NO4 HXACOUQIXZGNBF-UHFFFAOYSA-N -HMDB0000019 116.047344122 117.054620522 115.040067722 "alpha-Ketoisovaleric acid" C5H8O3 QHKABHOOEWYVLI-UHFFFAOYSA-N -HMDB0000020 152.047344122 153.054620522 151.040067722 "p-Hydroxyphenylacetic acid" C8H8O3 XQXPVVBIMDBYFF-UHFFFAOYSA-N -HMDB0000022 167.094628665 168.101905065 166.087352265 3-Methoxytyramine C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N -HMDB0000023 104.047344122 105.054620522 103.040067722 "(S)-3-Hydroxyisobutyric acid" C4H8O3 DBXBTMSZEOQQDU-VKHMYHEASA-N -HMDB0000026 132.053492132 133.060768532 131.046215732 "Ureidopropionic acid" C4H8N2O3 JSJWCHRYRHKBBW-UHFFFAOYSA-N -HMDB0000027 241.117489371 242.124765771 240.110212971 Tetrahydrobiopterin C9H15N5O3 FNKQXYHWGSIFBK-UHFFFAOYSA-N -HMDB0000030 244.088163078 245.095439478 243.080886678 Biotin C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N -HMDB0000031 290.224580204 291.231856604 289.217303804 Androsterone C19H30O2 QGXBDMJGAMFCBF-HLUDHZFRSA-N -HMDB0000032 384.33921603 385.34649243 383.33193963 7-Dehydrocholesterol C27H44O UCTLRSWJYQTBFZ-DDPQNLDTSA-N -HMDB0000034 135.054495185 136.061771585 134.047218785 Adenine C5H5N5 GFFGJBXGBJISGV-UHFFFAOYSA-N -HMDB0000038 239.101839307 240.109115707 238.094562907 Dihydrobiopterin C9H13N5O3 FEMXZDUTFRTWPE-UHFFFAOYSA-N -HMDB0000039 88.0524295 89.0597059 87.0451531 "Butyric acid" C4H8O2 FERIUCNNQQJTOY-UHFFFAOYSA-N -HMDB0000042 60.021129372 61.028405772 59.013852972 "Acetic acid" C2H4O2 QTBSBXVTEAMEQO-UHFFFAOYSA-N -HMDB0000044 176.032087988 177.039364388 175.024811588 "Ascorbic acid" C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N -HMDB0000045 347.063084339 348.070360739 346.055807939 "Adenosine monophosphate" C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N -HMDB0000050 267.096753929 268.104030329 266.089477529 Adenosine C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N -HMDB0000051 17.026549101 18.033825501 16.019272701 Ammonia H3N QGZKDVFQNNGYKY-UHFFFAOYSA-N -HMDB0000053 286.193280076 287.200556476 285.186003676 Androstenedione C19H26O2 AEMFNILZOJDQLW-QAGGRKNESA-N -HMDB0000054 584.263484904 585.270761304 583.256208504 Bilirubin C33H36N4O6 BPYKTIZUTYGOLE-IFADSCNNSA-N -HMDB0000056 89.047678473 90.054954873 88.040402073 beta-Alanine C3H7NO2 UCMIRNVEIXFBKS-UHFFFAOYSA-N -HMDB0000058 329.052519653 330.059796053 328.045243253 "Cyclic AMP" C10H12N5O6P IVOMOUWHDPKRLL-KQYNXXCUSA-N -HMDB0000060 102.031694058 103.038970458 101.024417658 "Acetoacetic acid" C4H6O3 WDJHALXBUFZDSR-UHFFFAOYSA-N -HMDB0000062 161.105193351 162.112469751 160.097916951 L-Carnitine C7H15NO3 PHIQHXFUZVPYII-ZCFIWIBFSA-N -HMDB0000063 362.20932407 363.21660047 361.20204767 Cortisol C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N -HMDB0000064 131.069476547 132.076752947 130.062200147 Creatine C4H9N3O2 CVSVTCORWBXHQV-UHFFFAOYSA-N -HMDB0000067 386.354866094 387.362142494 385.347589694 Cholesterol C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N -HMDB0000068 183.089543287 184.096819687 182.082266887 Epinephrine C9H13NO3 UCTWMZQNUQWSLP-VIFPVBQESA-N -HMDB0000070 129.078978601 130.086255001 128.071702201 "Pipecolic acid" C6H11NO2 HXEACLLIILLPRG-UHFFFAOYSA-N -HMDB0000072 174.016437924 175.023714324 173.009161524 "cis-Aconitic acid" C6H6O6 GTZCVFVGUGFEME-IWQZZHSRSA-N -HMDB0000073 153.078978601 154.086255001 152.071702201 Dopamine C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N -HMDB0000076 114.042927446 115.050203846 113.035651046 Dihydrouracil C4H6N2O2 OIVLITBTBDPEFK-UHFFFAOYSA-N -HMDB0000077 288.20893014 289.21620654 287.20165374 Dehydroepiandrosterone C19H28O2 FMGSKLZLMKYGDP-USOAJAOKSA-N -HMDB0000078 178.041212886 179.048489286 177.033936486 Cysteinylglycine C5H10N2O3S ZUKPVRWZDMRIEO-VKHMYHEASA-N -HMDB0000079 128.05857751 129.06585391 127.05130111 Dihydrothymine C5H8N2O2 NBAKTGXDIBVZOO-UHFFFAOYSA-N -HMDB0000086 257.102823889 258.110100289 256.095547489 Glycerophosphocholine C8H20NO6P SUHOQUVVVLNYQR-QMMMGPOBSA-N -HMDB0000087 45.057849229 46.065125629 44.050572829 Dimethylamine C2H7N ROSDSFDQCJNGOL-UHFFFAOYSA-N -HMDB0000089 243.085520541 244.092796941 242.078244141 Cytidine C9H13N3O5 UHDGCWIWMRVCDJ-XVFCMESISA-N -HMDB0000094 192.02700261 193.03427901 191.01972621 "Citric acid" C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N -HMDB0000097 104.107539075 105.114815475 103.100262675 Choline C5H14NO OEYIOHPDSNJKLS-UHFFFAOYSA-N -HMDB0000099 222.067427636 223.074704036 221.060151236 L-Cystathionine C7H14N2O4S ILRYLPWNYFXEMH-WHFBIAKZSA-N -HMDB0000107 182.07903818 183.08631458 181.07176178 Galactitol C6H14O6 FBPFZTCFMRRESA-GUCUJZIJSA-N -HMDB0000108 46.041864814 47.049141214 45.034588414 Ethanol C2H6O LFQSCWFLJHTTHZ-UHFFFAOYSA-N -HMDB0000112 103.063328537 104.070604937 102.056052137 "gamma-Aminobutyric acid" C4H9NO2 BTCSSZJGUNDROE-UHFFFAOYSA-N -HMDB0000115 76.016043994 77.023320394 75.008767594 "Glycolic acid" C2H4O3 AEMRFAOFKBGASW-UHFFFAOYSA-N -HMDB0000118 182.057908808 183.065185208 181.050632408 "Homovanillic acid" C9H10O4 QRMZSPFSDQBLIX-UHFFFAOYSA-N -HMDB0000119 74.00039393 75.00767033 72.99311753 "Glyoxylic acid" C2H2O3 HHLFWLYXYJOTON-UHFFFAOYSA-N -HMDB0000121 441.139681375 442.146957775 440.132404975 "Folic acid" C19H19N7O6 OVBPIULPVIDEAO-LBPRGKRZSA-N -HMDB0000122 180.063388116 181.070664516 179.056111716 D-Glucose C6H12O6 WQZGKKKJIJFFOK-GASJEMHNSA-N -HMDB0000123 75.032028409 76.039304809 74.024752009 Glycine C2H5NO2 DHMQDGOQFOQNFH-UHFFFAOYSA-N -HMDB0000125 307.083805981 308.091082381 306.076529581 Glutathione C10H17N3O6S RWSXRVCMGQZWBV-WDSKDSINSA-N -HMDB0000128 117.053826483 118.061102883 116.046550083 "Guanidoacetic acid" C3H7N3O2 BPMFZUMJYQTVII-UHFFFAOYSA-N -HMDB0000131 92.047344122 93.054620522 91.040067722 Glycerol C3H8O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N -HMDB0000134 116.010958616 117.018235016 115.003682216 "Fumaric acid" C4H4O4 VZCYOOQTPOCHFL-OWOJBTEDSA-N -HMDB0000139 106.02660868 107.03388508 105.01933228 "Glyceric acid" C3H6O4 RBNPOMFGQQGHHO-UWTATZPHSA-N -HMDB0000142 46.005479308 47.012755708 44.998202908 "Formic acid" CH2O2 BDAGIHXWWSANSR-UHFFFAOYSA-N -HMDB0000143 180.063388116 181.070664516 179.056111716 D-Galactose C6H12O6 WQZGKKKJIJFFOK-PHYPRBDBSA-N -HMDB0000148 147.053157781 148.060434181 146.045881381 "L-Glutamic acid" C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N -HMDB0000149 61.052763851 62.060040251 60.045487451 Ethanolamine C2H7NO HZAXFHJVJLSVMW-UHFFFAOYSA-N -HMDB0000151 272.177630012 273.184906412 271.170353612 Estradiol C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N -HMDB0000156 134.021523302 135.028799702 133.014246902 "L-Malic acid" C4H6O5 BJEPYKJPYRNKOW-REOHCLBHSA-N -HMDB0000157 136.03851077 137.04578717 135.03123437 Hypoxanthine C5H4N4O FDGQSTZJBFJUBT-UHFFFAOYSA-N -HMDB0000158 181.073893223 182.081169623 180.066616823 L-Tyrosine C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N -HMDB0000159 165.078978601 166.086255001 164.071702201 L-Phenylalanine C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N -HMDB0000161 89.047678473 90.054954873 88.040402073 L-Alanine C3H7NO2 QNAYBMKLOCPYGJ-REOHCLBHSA-N -HMDB0000162 115.063328537 116.070604937 114.056052137 L-Proline C5H9NO2 ONIBWKKTOPOVIA-BYPYZUCNSA-N -HMDB0000167 119.058243159 120.065519559 118.050966759 L-Threonine C4H9NO3 AYFVYJQAPQTCCC-GBXIJSLDSA-N -HMDB0000168 132.053492132 133.060768532 131.046215732 L-Asparagine C4H8N2O3 DCXYFEDJOCDNAF-REOHCLBHSA-N -HMDB0000169 180.063388116 181.070664516 179.056111716 D-Mannose C6H12O6 WQZGKKKJIJFFOK-QTVWNMPRSA-N -HMDB0000172 131.094628665 132.101905065 130.087352265 L-Isoleucine C6H13NO2 AGPKZVBTJJNPAG-WHFBIAKZSA-N -HMDB0000175 348.047099924 349.054376324 347.039823524 "Inosinic acid" C10H13N4O8P GRSZFWQUAKGDAV-KQYNXXCUSA-N -HMDB0000177 155.069476547 156.076752947 154.062200147 L-Histidine C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N -HMDB0000181 197.068807845 198.076084245 196.061531445 L-Dopa C9H11NO4 WTDRDQBEARUVNC-LURJTMIESA-N -HMDB0000182 146.105527702 147.112804102 145.098251302 L-Lysine C6H14N2O2 KDXKERNSBIXSRK-YFKPBYRVSA-N -HMDB0000187 105.042593095 106.049869495 104.035316695 L-Serine C3H7NO3 MTCFGRXMJLQNBG-REOHCLBHSA-N -HMDB0000190 90.031694058 91.038970458 89.024417658 "L-Lactic acid" C3H6O3 JVTAAEKCZFNVCJ-REOHCLBHSA-N -HMDB0000191 133.037507717 134.044784117 132.030231317 "L-Aspartic acid" C4H7NO4 CKLJMWTZIZZHCS-REOHCLBHSA-N -HMDB0000192 240.023848262 241.031124662 239.016571862 L-Cystine C6H12N2O4S2 LEVWYRKDKASIDU-IMJSIDKUSA-N -HMDB0000193 192.02700261 193.03427901 191.01972621 "Isocitric acid" C6H8O7 ODBLHEXUDAPZAU-UHFFFAOYSA-N -HMDB0000195 268.080769514 269.088045914 267.073493114 Inosine C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N -HMDB0000197 175.063328537 176.070604937 174.056052137 "Indoleacetic acid" C10H9NO2 SEOVTRFCIGRIMH-UHFFFAOYSA-N -HMDB0000201 203.115758031 204.123034431 202.108481631 L-Acetylcarnitine C9H17NO4 RDHQFKQIGNGIED-MRVPVSSYSA-N -HMDB0000202 118.02660868 119.03388508 117.01933228 "Methylmalonic acid" C4H6O4 ZIYVHBGGAOATLY-UHFFFAOYSA-N -HMDB0000207 282.255880332 283.263156732 281.248603932 "Oleic acid" C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N -HMDB0000208 146.021523302 147.028799702 145.014246902 "Oxoglutaric acid" C5H6O5 KPGXRSRHYNQIFN-UHFFFAOYSA-N -HMDB0000209 136.0524295 137.0597059 135.0451531 "Phenylacetic acid" C8H8O2 WLJVXDMOQOGPHL-UHFFFAOYSA-N -HMDB0000210 219.110672659 220.117949059 218.103396259 "Pantothenic acid" C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N -HMDB0000211 180.063388116 181.070664516 179.056111716 myo-Inositol C6H12O6 CDAISMWEOUEBRE-GPIVLXJGSA-N -HMDB0000214 132.089877638 133.097154038 131.082601238 Ornithine C5H12N2O2 AHLPHDHHMVZTML-BYPYZUCNSA-N -HMDB0000216 169.073893223 170.081169623 168.066616823 Norepinephrine C8H11NO3 SFLSHLFXELFNJZ-QMMMGPOBSA-N -HMDB0000220 256.240230268 257.247506668 255.232953868 "Palmitic acid" C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N -HMDB0000223 132.005873238 133.013149638 130.998596838 "Oxalacetic acid" C4H4O5 KHPXUQMNIQBQEV-UHFFFAOYSA-N -HMDB0000224 141.019094261 142.026370661 140.011817861 O-Phosphoethanolamine C2H8NO4P SUHOOTKUPISOBE-UHFFFAOYSA-N -HMDB0000230 309.105981211 310.113257611 308.098704811 "N-Acetylneuraminic acid" C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N -HMDB0000232 167.021857653 168.029134053 166.014581253 "Quinolinic acid" C7H5NO4 GJAWHXHKYYXBSV-UHFFFAOYSA-N -HMDB0000234 288.20893014 289.21620654 287.20165374 Testosterone C19H28O2 MUMGGOZAMZWBJJ-DYKIIFRCSA-N -HMDB0000235 265.112306876 266.119583276 264.105030476 Thiamine C12H17N4OS JZRWCGZRTZMZEH-UHFFFAOYSA-N -HMDB0000237 74.036779436 75.044055836 73.029503036 "Propionic acid" C3H6O2 XBDQKXXYIPTUBI-UHFFFAOYSA-N -HMDB0000238 237.086189243 238.093465643 236.078912843 Sepiapterin C9H11N5O3 VPVOXUSPXFPWBN-VKHMYHEASA-N -HMDB0000239 169.073893223 170.081169623 168.066616823 Pyridoxine C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N -HMDB0000243 88.016043994 89.023320394 87.008767594 "Pyruvic acid" C3H4O3 LCTONWCANYUPML-UHFFFAOYSA-N -HMDB0000244 376.138284392 377.145560792 375.131007992 Riboflavin C17H20N4O6 AUNGANRZJHBGPY-SCRDCRAPSA-N -HMDB0000247 182.07903818 183.08631458 181.07176178 Sorbitol C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N -HMDB0000251 125.014663785 126.021940185 124.007387385 Taurine C2H7NO3S XOAAWQZATWQOTB-UHFFFAOYSA-N -HMDB0000253 316.240230268 317.247506668 315.232953868 Pregnenolone C21H32O2 ORNBQBCIOKFOEO-QGVNFLHTSA-N -HMDB0000254 118.02660868 119.03388508 117.01933228 "Succinic acid" C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N -HMDB0000259 176.094963016 177.102239416 175.087686616 Serotonin C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N -HMDB0000262 126.042927446 127.050203846 125.035651046 Thymine C5H6N2O2 RWQNBRDOKXIBIV-UHFFFAOYSA-N -HMDB0000267 129.042593095 130.049869495 128.035316695 "Pyroglutamic acid" C5H7NO3 ODHCTXKNWHHXJC-VKHMYHEASA-N -HMDB0000271 89.047678473 90.054954873 88.040402073 Sarcosine C3H7NO2 FSYKKLYZXJSNPZ-UHFFFAOYSA-N -HMDB0000272 185.008923505 186.016199905 184.001647105 Phosphoserine C3H8NO6P BZQFBWGGLXLEPQ-REOHCLBHSA-N -HMDB0000273 242.090271568 243.097547968 241.082995168 Thymidine C10H14N2O5 IQFYYKKMVGJFEH-XLPZGREQSA-N -HMDB0000283 150.05282343 151.06009983 149.04554703 D-Ribose C5H10O5 HMFHBZSHGGEWLO-SOOFDHNKSA-N -HMDB0000289 168.028340014 169.035616414 167.021063614 "Uric acid" C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N -HMDB0000292 152.033425392 153.040701792 151.026148992 Xanthine C5H4N4O2 LRFVTYWOQMYALW-UHFFFAOYSA-N -HMDB0000294 60.03236276 61.03963916 59.02508636 Urea CH4N2O XSQUKJJJFZCRTK-UHFFFAOYSA-N -HMDB0000296 244.069536126 245.076812526 243.062259726 Uridine C9H12N2O6 DRTQHJPVMGBUCF-XVFCMESISA-N -HMDB0000300 112.027277382 113.034553782 111.020000982 Uracil C4H4N2O2 ISAKRJDGNUQOIC-UHFFFAOYSA-N -HMDB0000317 132.07864425 133.08592065 131.07136785 "2-Hydroxy-3-methylpentanoic acid" C6H12O3 RILPIWOPNGRASR-RFZPGFLSSA-N -HMDB0000318 170.057908808 171.065185208 169.050632408 3,4-Dihydroxyphenylglycol C8H10O4 MTVWFVDWRVYDOR-UHFFFAOYSA-N -HMDB0000336 104.047344122 105.054620522 103.040067722 "(R)-3-Hydroxyisobutyric acid" C4H8O3 DBXBTMSZEOQQDU-GSVOUGTGSA-N -HMDB0000337 120.042258744 121.049535144 119.034982344 "(S)-3,4-Dihydroxybutyric acid" C4H8O4 DZAIOXUZHHTJKN-UHFFFAOYSA-N -HMDB0000357 104.047344122 105.054620522 103.040067722 "3-Hydroxybutyric acid" C4H8O3 WHBMMWSBFZVSSR-UHFFFAOYSA-N -HMDB0000360 120.042258744 121.049535144 119.034982344 "2,4-Dihydroxybutanoic acid" C4H8O4 UFYGCFHQAXXBCF-UHFFFAOYSA-N -HMDB0000379 206.042652674 207.049929074 205.035376274 "2-Methylcitric acid" C7H10O7 YNOXCRMFGMSKIJ-UHFFFAOYSA-N -HMDB0000407 118.062994186 119.070270586 117.055717786 "2-Hydroxy-3-methylbutyric acid" C5H10O3 NGEWQZIDQIYUNV-UHFFFAOYSA-N -HMDB0000428 148.037173366 149.044449766 147.029896966 "3-Hydroxyglutaric acid" C5H8O5 ZQHYXNSQOIDNTL-UHFFFAOYSA-N -HMDB0000440 152.047344122 153.054620522 151.040067722 "3-Hydroxyphenylacetic acid" C8H8O3 FVMDYYGIDFPZAX-UHFFFAOYSA-N -HMDB0000448 146.057908808 147.065185208 145.050632408 "Adipic acid" C6H10O4 WNLRTRBMVRJNCN-UHFFFAOYSA-N -HMDB0000450 162.100442324 163.107718724 161.093165924 5-Hydroxylysine C6H14N2O3 YSMODUONRAFBET-UHNVWZDZSA-N -HMDB0000452 103.063328537 104.070604937 102.056052137 "L-alpha-Aminobutyric acid" C4H9NO2 QWCKQJZIFLGMSD-VKHMYHEASA-N -HMDB0000462 158.043990078 159.051266478 157.036713678 Allantoin C4H6N4O3 POJWUDADGALRAB-UHFFFAOYSA-N -HMDB0000464 39.962591155 40.969867555 38.955314755 Calcium Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N -HMDB0000468 237.086189243 238.093465643 236.078912843 Biopterin C9H11N5O3 LHQIJBMDNUYRAM-DZSWIPIPSA-N -HMDB0000472 220.08479226 221.09206866 219.07751586 5-Hydroxy-L-tryptophan C11H12N2O3 LDCYZAJDBXYCGN-VIFPVBQESA-N -HMDB0000479 169.085126611 170.092403011 168.077850211 3-Methylhistidine C7H11N3O2 JDHILDINMRGULE-LURJTMIESA-N -HMDB0000482 144.115029756 145.122306156 143.107753356 "Caprylic acid" C8H16O2 WWZKQHOCKIZLMA-UHFFFAOYSA-N -HMDB0000491 130.062994186 131.070270586 129.055717786 "3-Methyl-2-oxovaleric acid" C6H10O3 JVQYSWDUAOAHFM-UHFFFAOYSA-N -HMDB0000492 34.968852707 35.976129107 33.961576307 "Chloride ion" Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M -HMDB0000500 138.031694053 139.038970453 137.024417653 "4-Hydroxybenzoic acid" C7H6O3 FJKROLUGYXJWQN-UHFFFAOYSA-N -HMDB0000501 400.334130652 401.341407052 399.326854252 7-Ketocholesterol C27H44O2 YIKKMWSQVKJCOP-QJFKPLHKSA-N -HMDB0000508 152.068473494 153.075749894 151.061197094 Ribitol C5H12O5 HEBKCHPVOIAQTA-ZXFHETKHSA-N -HMDB0000517 174.111675712 175.118952112 173.104399312 L-Arginine C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N -HMDB0000522 144.042258744 145.049535144 143.034982344 "3-Methylglutaconic acid" C6H8O4 WKRBKYFIJPGYQC-DUXPYHPUSA-N -HMDB0000531 118.062994186 119.070270586 117.055717786 "3-Hydroxyvaleric acid" C5H10O3 REKYPYSUBKSCAT-UHFFFAOYSA-N -HMDB0000535 116.083729628 117.091006028 115.076453228 "Caproic acid" C6H12O2 FUZZWVXGSFPDMH-UHFFFAOYSA-N -HMDB0000538 506.995745159 508.003021559 505.988468759 "Adenosine triphosphate" C10H16N5O13P3 ZKHQWZAMYRWXGA-KQYNXXCUSA-N -HMDB0000547 23.985041898 24.992318298 22.977765498 Magnesium Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N -HMDB0000557 131.094628665 132.101905065 130.087352265 L-Alloisoleucine C6H13NO2 AGPKZVBTJJNPAG-UHNVWZDZSA-N -HMDB0000562 113.058911861 114.066188261 112.051635461 Creatinine C4H7N3O DDRJAANPRJIHGJ-UHFFFAOYSA-N -HMDB0000568 152.068473494 153.075749894 151.061197094 D-Arabitol C5H12O5 HEBKCHPVOIAQTA-QWWZWVQMSA-N -HMDB0000574 121.019749163 122.027025563 120.012472763 L-Cysteine C3H7NO2S XUJNEKJLAYXESH-REOHCLBHSA-N -HMDB0000586 38.963706861 39.970983261 37.956430461 Potassium K NPYPAHLBTDXSSS-UHFFFAOYSA-N -HMDB0000588 22.989769675 23.997046075 21.982493275 Sodium Na FKNQFGJONOIPTF-UHFFFAOYSA-N -HMDB0000595 62.00039393 63.00767033 60.99311753 "Hydrogen carbonate" CH2O3 BVKZGUZCCUSVTD-UHFFFAOYSA-N -HMDB0000599 51.940511904 52.947788304 50.933235504 Chromium Cr BFGKITSFLPAWGI-UHFFFAOYSA-N -HMDB0000606 148.037173366 149.044449766 147.029896966 "D-2-Hydroxyglutaric acid" C5H8O5 HWXBTNAVRSUOJR-GSVOUGTGSA-N -HMDB0000607 1355.575230332 1356.582506732 1354.567953932 Cyanocobalamin C63H89CoN14O14P SEKGMJVHSBBHRD-WZHZPDAFSA-M -HMDB0000608 58.933200194 59.940476594 57.925923794 Cobalt Co XLJKHNWPARRRJB-UHFFFAOYSA-N -HMDB0000613 136.037173366 137.044449766 135.029896966 "Erythronic acid" C4H8O5 JPIJQSOTBSSVTP-PWNYCUMCSA-N -HMDB0000622 132.042258744 133.049535144 131.034982344 "Ethylmalonic acid" C5H8O4 UKFXDFUAPNAMPJ-UHFFFAOYSA-N -HMDB0000638 200.177630012 201.184906412 199.170353612 "Dodecanoic acid" C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N -HMDB0000641 146.069142196 147.076418596 145.061865796 L-Glutamine C5H10N2O3 ZDXPYRJPNDTMRX-VKHMYHEASA-N -HMDB0000646 150.05282343 151.06009983 149.04554703 L-Arabinose C5H10O5 SRBFZHDQGSBBOR-HWQSCIPKSA-N -HMDB0000657 62.929601079 63.936877479 61.922324679 Copper Cu JPVYNHNXODAKFH-UHFFFAOYSA-N -HMDB0000660 180.063388116 181.070664516 179.056111716 D-Fructose C6H12O6 RFSUNEUAIZKAJO-ARQDHWQXSA-N -HMDB0000661 132.042258744 133.049535144 131.034982344 "Glutaric acid" C5H8O4 JFCQEDHGNNZCLN-UHFFFAOYSA-N -HMDB0000670 188.127325776 189.134602176 187.120049376 Homo-L-arginine C7H16N4O2 QUOGESRFPZDMMT-YFKPBYRVSA-N -HMDB0000673 280.240230268 281.247506668 279.232953868 "Linoleic acid" C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N -HMDB0000675 253.80893684 254.81621324 252.80166044 Iodine I2 PNDPGZBMCMUPRI-UHFFFAOYSA-N -HMDB0000676 268.05514839 269.06242479 267.04787199 L-Homocystine C8H16N2O4S2 ZTVZLYBCZNMWCF-ZBHICJROSA-N -HMDB0000684 208.08479226 209.09206866 207.07751586 L-Kynurenine C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N -HMDB0000687 131.094628665 132.101905065 130.087352265 L-Leucine C6H13NO2 ROHFNLRQFUQHCH-YFKPBYRVSA-N -HMDB0000691 104.010958616 105.018235016 103.003682216 "Malonic acid" C3H4O4 OFOBLEOULBTSOW-UHFFFAOYSA-N -HMDB0000692 55.934942133 56.942218533 54.927665733 Fe2+ Fe CWYNVVGOOAEACU-UHFFFAOYSA-N -HMDB0000694 148.037173366 149.044449766 147.029896966 "L-2-Hydroxyglutaric acid" C5H8O5 HWXBTNAVRSUOJR-VKHMYHEASA-N -HMDB0000695 130.062994186 131.070270586 129.055717786 Ketoleucine C6H10O3 BKAJNAXTPSGJCU-UHFFFAOYSA-N -HMDB0000696 149.051049291 150.058325691 148.043772891 L-Methionine C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N -HMDB0000700 90.031694058 91.038970458 89.024417658 "Hydroxypropionic acid" C3H6O3 ALRHLSYJTWAHJZ-UHFFFAOYSA-N -HMDB0000710 104.047344122 105.054620522 103.040067722 "4-Hydroxybutyric acid" C4H8O3 SJZRECIVHVDYJC-UHFFFAOYSA-N -HMDB0000714 179.058243159 180.065519559 178.050966759 "Hippuric acid" C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N -HMDB0000715 189.042593095 190.049869495 188.035316695 "Kynurenic acid" C10H7NO3 HCZHHEIFKROPDY-UHFFFAOYSA-N -HMDB0000718 102.068079564 103.075355964 101.060803164 "Isovaleric acid" C5H10O2 GWYFCOCPABKNJV-UHFFFAOYSA-N -HMDB0000721 172.08479226 173.09206866 171.07751586 Glycylproline C7H12N2O3 KZNQNBZMBZJQJO-UHFFFAOYSA-N -HMDB0000725 131.058243159 132.065519559 130.050966759 4-Hydroxyproline C5H9NO3 PMMYEEVYMWASQN-DMTCNVIQSA-N -HMDB0000742 135.035399227 136.042675627 134.028122827 Homocysteine C4H9NO2S FFFHZYDWPBMWHY-UHFFFAOYSA-N -HMDB0000744 134.021523302 135.028799702 133.014246902 "Malic acid" C4H6O5 BJEPYKJPYRNKOW-UHFFFAOYSA-N -HMDB0000745 240.122240398 241.129516798 239.114963998 Homocarnosine C10H16N4O3 CCLQKVKJOGVQLU-QMMMGPOBSA-N -HMDB0000746 132.07864425 133.08592065 131.07136785 "Hydroxyisocaproic acid" C6H12O3 LVRFTAZAXQPQHI-YFKPBYRVSA-N -HMDB0000751 150.05282343 151.06009983 149.04554703 L-Threo-2-pentulose C5H10O5 ZAQJHHRNXZUBTE-WVZVXSGGSA-N -HMDB0000754 118.062994186 119.070270586 117.055717786 "3-Hydroxyisovaleric acid" C5H10O3 AXFYFNCPONWUHW-UHFFFAOYSA-N -HMDB0000755 182.057908808 183.065185208 181.050632408 "Hydroxyphenyllactic acid" C9H10O4 JVGVDSSUAVXRDY-UHFFFAOYSA-N -HMDB0000763 191.058243159 192.065519559 190.050966759 "5-Hydroxyindoleacetic acid" C10H9NO3 DUUGKQCEGZLZNO-UHFFFAOYSA-N -HMDB0000765 182.07903818 183.08631458 181.07176178 Mannitol C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N -HMDB0000784 188.104859 189.1121354 187.0975826 "Azelaic acid" C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N -HMDB0000787 241.117489371 242.124765771 240.110212971 Sapropterin C9H15N5O3 FNKQXYHWGSIFBK-BYAPIUGTSA-N -HMDB0000797 454.073708604 455.080985004 453.066432204 SAICAR C13H19N4O12P NAQGHJTUZRHGAC-ZZZDFHIKSA-N -HMDB0000806 228.20893014 229.21620654 227.20165374 "Myristic acid" C14H28O2 TUNFSRHWOTWDNC-UHFFFAOYSA-N -HMDB0000812 175.048072403 176.055348803 174.040796003 "N-Acetyl-L-aspartic acid" C6H9NO5 OTCCIMWXFLJLIA-BYPYZUCNSA-N -HMDB0000819 183.089543287 184.096819687 182.082266887 Normetanephrine C9H13NO3 YNYAYWLBAHXHLL-UHFFFAOYSA-N -HMDB0000824 217.131408101 218.138684501 216.124131701 Propionylcarnitine C10H19NO4 UFAHZIUFPNSHSL-UHFFFAOYSA-N -HMDB0000827 284.271530396 285.278806796 283.264253996 "Stearic acid" C18H36O2 QIQXTHQIDYTFRH-UHFFFAOYSA-N -HMDB0000830 267.095416525 268.102692925 266.088140125 "Neuraminic acid" C9H17NO8 CERZMXAJYMMUDR-YOQZMRDMSA-N -HMDB0000845 253.081103865 254.088380265 252.073827465 Neopterin C9H11N5O4 BMQYVXCPAOLZOK-UHFFFAOYSA-N -HMDB0000863 60.057514878 61.064791278 59.050238478 "Isopropyl alcohol" C3H8O KFZMGEQAYNKOFK-UHFFFAOYSA-N -HMDB0000870 111.079647303 112.086923703 110.072370903 Histamine C5H9N3 NTYJJOPFIAHURM-UHFFFAOYSA-N -HMDB0000883 117.078978601 118.086255001 116.071702201 L-Valine C5H11NO2 KZSNJWFQEVHDMF-BYPYZUCNSA-N -HMDB0000893 174.089208936 175.096485336 173.081932536 "Suberic acid" C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N -HMDB0000895 146.118103761 147.125380161 145.110827361 "Acetylcholine " C7H16NO2 OIPILFWXSMYKGL-UHFFFAOYSA-N -HMDB0000898 125.095297367 126.102573767 124.088020967 1-Methylhistamine C6H11N3 FHQDWPCFSJMNCT-UHFFFAOYSA-N -HMDB0000904 175.095691297 176.102967697 174.088414897 Citrulline C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N -HMDB0000906 59.073499293 60.080775693 58.066222893 Trimethylamine C3H9N GETQZCLCWQTVFV-UHFFFAOYSA-N -HMDB0000912 383.107712545 384.114988945 382.100436145 Succinyladenosine C14H17N5O8 VKGZCEJTCKHMRL-VWJPMABRSA-N -HMDB0000929 204.089877638 205.097154038 203.082601238 L-Tryptophan C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N -HMDB0000939 384.12158847 385.12886487 383.11431207 S-Adenosylhomocysteine C14H20N6O5S ZJUKTBDSGOFHSH-WFMPWKQPSA-N -HMDB0000990 44.02621475 45.03349115 43.01893835 Acetaldehyde C2H4O IKHGUXGNUITLKF-UHFFFAOYSA-N -HMDB0000996 153.009578407 154.016854807 152.002302007 3-Sulfinoalanine C3H7NO4S WVMUCBHSEHBMKA-REOHCLBHSA-N -HMDB0001035 1045.534514801 1046.541791201 1044.527238401 "Angiotensin II" C50H71N13O12 CZGUSIXMZVURDU-JZXHSEFVSA-N -HMDB0001043 304.240230268 305.247506668 303.232953868 "Arachidonic acid" C20H32O2 YZXBAPSDXZZRGB-DOFZRALJSA-N -HMDB0001046 176.094963016 177.102239416 175.087686616 Cotinine C10H12N2O UIKROCXWUNQSPJ-UHFFFAOYSA-N -HMDB0001067 304.090665498 305.097941898 303.083389098 "N-Acetylaspartylglutamic acid" C11H16N2O8 OPVPGKGADVGKTG-UHFFFAOYSA-N -HMDB0001085 336.230059512 337.237335912 335.222783112 "Leukotriene B4" C20H32O4 VNYSSYRCGWBHLG-AMOLWHMGSA-N -HMDB0001123 137.047678473 138.054954873 136.040402073 "2-Aminobenzoic acid" C7H7NO2 RWZYAGGXGHYGMB-UHFFFAOYSA-N -HMDB0001139 354.240624198 355.247900598 353.233347798 "Prostaglandin F2a" C20H34O5 PXGPLTODNUVGFL-UAAPODJFSA-N -HMDB0001185 399.145063566 400.152339966 398.137787166 S-Adenosylmethionine C15H23N6O5S MEFKEPWMEQBLKI-AIRLBKTGSA-O -HMDB0001189 179.094628665 180.101905065 178.087352265 2(N)-Methyl-norsalsolinol C10H13NO2 WETXYFNVBDLWIW-UHFFFAOYSA-N -HMDB0001198 625.303300807 626.310577207 624.296024407 "Leukotriene C4" C30H47N3O9S GWNVDXQDILPJIG-NXOLIXFESA-N -HMDB0001201 443.024329371 444.031605771 442.017052971 "Guanosine diphosphate" C10H15N5O11P2 QGWNDRXFNXRZMB-UUOKFMHZSA-N -HMDB0001220 352.224974134 353.232250534 351.217697734 "Prostaglandin E2" C20H32O5 XEYBRNLFEZDVAW-ARSRFYASSA-N -HMDB0001247 26.981538441 27.988814841 25.974262041 Aluminum Al XAGFODPZIPBFFR-UHFFFAOYSA-N -HMDB0001256 202.215746852 203.223023252 201.208470452 Spermine C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N -HMDB0001257 145.157897623 146.165174023 144.150621223 Spermidine C7H19N3 ATHGHQPFGPMSJY-UHFFFAOYSA-N -HMDB0001259 102.031694058 103.038970458 101.024417658 "Succinic acid semialdehyde" C4H6O3 UIUJIQZEACWQSV-UHFFFAOYSA-N -HMDB0001273 522.990659781 523.997936181 521.983383381 "Guanosine triphosphate" C10H16N5O14P3 XKMLYUALXHKNFT-UUOKFMHZSA-N -HMDB0001302 97.905407846 98.912684246 96.898131446 Molybdenum Mo MMVYPOCJESWGTC-UHFFFAOYSA-N -HMDB0001310 89.047678473 90.054954873 88.040402073 D-Alanine C3H7NO2 QNAYBMKLOCPYGJ-UWTATZPHSA-N -HMDB0001311 90.031694058 91.038970458 89.024417658 "D-Lactic acid" C3H6O3 JVTAAEKCZFNVCJ-UWTATZPHSA-N -HMDB0001314 345.047434275 346.054710675 344.040157875 "Cyclic GMP" C10H12N5O7P ZOOGRGPOEVQQDX-UUOKFMHZSA-N -HMDB0001315 30.973761512 31.981037912 29.966485112 Phosphorus P OAICVXFJPJFONN-UHFFFAOYSA-N -HMDB0001325 188.152477894 189.159754294 187.145201494 N6,N6,N6-Trimethyl-L-lysine C9H20N2O2 MXNRLFUSFKVQSK-QMMMGPOBSA-N -HMDB0001327 84.911789341 85.919065741 83.904512941 Rubidium Rb NCCSSGKUIKYAJD-UHFFFAOYSA-N -HMDB0001333 54.938049636 55.945326036 53.930773236 Manganese Mn WAEMQWOKJMHJLA-UHFFFAOYSA-N -HMDB0001336 168.042258744 169.049535144 167.034982344 "3,4-Dihydroxybenzeneacetic acid" C8H8O4 CFFZDZCDUFSOFZ-UHFFFAOYSA-N -HMDB0001341 427.029414749 428.036691149 426.022138349 ADP C10H15N5O10P2 XTWYTFMLZFPYCI-KQYNXXCUSA-N -HMDB0001348 731.606699942 732.613976342 730.599423542 SM(d18:1/18:0) C41H84N2O6P LKQLRGMMMAHREN-YJFXYUILSA-O -HMDB0001349 79.916521828 80.923798228 78.909245428 Selenium Se MFSBVGSNNPNWMD-UHFFFAOYSA-N -HMDB0001355 291.033029765 292.040306165 290.025753365 Parathion C10H14NO5PS LCCNCVORNKJIRZ-UHFFFAOYSA-N -HMDB0001372 425.044967696 426.052244096 424.037691296 "Thiamine pyrophosphate" C12H19N4O7P2S AYEKOFBPNLCAJY-UHFFFAOYSA-O -HMDB0001389 232.121177766 233.128454166 231.113901366 Melatonin C13H16N2O2 DRLFMBDRBRZALE-UHFFFAOYSA-N -HMDB0001396 459.186631567 460.193907967 458.179355167 "5-Methyltetrahydrofolic acid" C20H25N7O6 ZNOVTXRBGFNYRX-ZGTCLIOFSA-N -HMDB0001403 352.224974134 353.232250534 351.217697734 "Prostaglandin D2" C20H32O5 BHMBVRSPMRCCGG-OUTUXVNYSA-N -HMDB0001414 88.100048394 89.107324794 87.092771994 Putrescine C4H12N2 KIDHWZJUCRJVML-UHFFFAOYSA-N -HMDB0001419 402.349780716 403.357057116 401.342504316 24-Hydroxycholesterol C27H46O2 IOWMKBFJCNLRTC-XWXSNNQWSA-N -HMDB0001431 168.089877638 169.097154038 167.082601238 Pyridoxamine C8H12N2O2 NHZMQXZHNVQTQA-UHFFFAOYSA-N -HMDB0001432 130.121846468 131.129122868 129.114570068 Agmatine C5H14N4 QYPPJABKJHAVHS-UHFFFAOYSA-N -HMDB0001434 211.084457909 212.091734309 210.077181509 3-Methoxytyrosine C10H13NO4 PFDUUKDQEHURQC-UHFFFAOYSA-N -HMDB0001449 318.255880332 319.263156732 317.248603932 Allopregnanolone C21H34O2 AURFZBICLPNKBZ-SYBPFIFISA-N -HMDB0001452 352.224974134 353.232250534 351.217697734 "Thromboxane A2" C20H32O5 DSNBHJFQCNUKMA-SCKDECHMSA-N -HMDB0001453 57.975144695 58.982421095 56.967868295 Thiocyanate CNS ZMZDMBWJUHKJPS-UHFFFAOYSA-M -HMDB0001475 89.904703679 90.911980079 88.897427279 Zirconium Zr GBNDTYKAOXLLID-UHFFFAOYSA-N -HMDB0001478 71.949056008 72.956332408 70.941779608 Gallium GaH3 PHMDYZQXPPOZDG-UHFFFAOYSA-N -HMDB0001488 123.032028409 124.039304809 122.024752009 "Nicotinic acid" C6H5NO2 PVNIIMVLHYAWGP-UHFFFAOYSA-N -HMDB0001490 184.073558872 185.080835272 183.066282472 Vanylglycol C9H12O4 FBWPWWWZWKPJFL-UHFFFAOYSA-N -HMDB0001491 247.024573569 248.031849969 246.017297169 "Pyridoxal 5'-phosphate" C8H10NO6P NGVDGCNFYWLIFO-UHFFFAOYSA-N -HMDB0001496 402.349780716 403.357057116 401.342504316 7a-Hydroxycholesterol C27H46O2 OYXZMSRRJOYLLO-AWBHSAGMSA-N -HMDB0001509 352.224974134 353.232250534 351.217697734 "20-Hydroxy-leukotriene B4" C20H32O5 PTJFJXLGRSTECQ-PSPARDEHSA-N -HMDB0001522 73.063997239 74.071273639 72.056720839 Methylguanidine C2H7N3 CHJJGSNFBQVOTG-UHFFFAOYSA-N -HMDB0001539 202.14297584 203.15025224 201.13569944 "Asymmetric dimethylarginine" C8H18N4O2 YDGMGEXADBMOMJ-LURJTMIESA-N -HMDB0001545 167.058243159 168.065519559 166.050966759 Pyridoxal C8H9NO3 RADKZDMFGJYCBB-UHFFFAOYSA-N -HMDB0001565 184.073869485 185.081145885 183.066593085 Phosphorylcholine C5H15NO4P YHHSONZFOIEMCP-UHFFFAOYSA-O -HMDB0001644 150.05282343 151.06009983 149.04554703 D-Xylulose C5H10O5 ZAQJHHRNXZUBTE-WUJLRWPWSA-N -HMDB0001659 58.041864814 59.049141214 57.034588414 Acetone C3H6O CSCPPACGZOOCGX-UHFFFAOYSA-N -HMDB0001830 314.224580204 315.231856604 313.217303804 Progesterone C21H30O2 RJKFOVLPORLFTN-LEKSSAKUSA-N -HMDB0001842 59.048347175 60.055623575 58.041070775 Guanidine CH5N3 ZRALSGWEFCBTJO-UHFFFAOYSA-N -HMDB0001847 194.080375584 195.087651984 193.073099184 Caffeine C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N -HMDB0001851 152.068473494 153.075749894 151.061197094 L-Arabitol C5H12O5 HEBKCHPVOIAQTA-IMJSIDKUSA-N -HMDB0001855 177.078978601 178.086255001 176.071702201 5-Hydroxytryptophol C10H11NO2 KQROHCSYOGBQGJ-UHFFFAOYSA-N -HMDB0001859 151.063328537 152.070604937 150.056052137 Acetaminophen C8H9NO2 RZVAJINKPMORJF-UHFFFAOYSA-N -HMDB0001860 180.06472552 181.07200192 179.05744912 Paraxanthine C7H8N4O2 QUNWUDVFRNGTCO-UHFFFAOYSA-N -HMDB0001873 88.0524295 89.0597059 87.0451531 "Isobutyric acid" C4H8O2 KQNPFQTWMSNSAP-UHFFFAOYSA-N -HMDB0001875 32.02621475 33.03349115 31.01893835 Methanol CH4O OKKJLVBELUTLKV-UHFFFAOYSA-N -HMDB0001881 76.0524295 77.0597059 75.0451531 "Propylene glycol" C3H8O2 DNIAPMSPPWPWGF-UHFFFAOYSA-N -HMDB0001889 180.06472552 181.07200192 179.05744912 Theophylline C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N -HMDB0001893 430.381080844 431.388357244 429.373804444 alpha-Tocopherol C29H50O2 GVJHHUAWPYXKBD-IEOSBIPESA-N -HMDB0001896 191.094628665 192.101905065 190.087352265 5-Methoxytryptophol C11H13NO2 QLWKTGDEPLRFAT-UHFFFAOYSA-N -HMDB0001897 1346.728146002 1347.735422402 1345.720869602 "Substance P" C63H98N18O13S ADNPLDHMAVUMIW-SGTHPBLKSA-N -HMDB0001904 226.05897144 227.06624784 225.05169504 3-Nitrotyrosine C9H10N2O5 FBTSQILOGYXGMD-LURJTMIESA-N -HMDB0001920 271.193614427 272.200890827 270.186338027 Dextromethorphan C18H25NO MKXZASYAUGDDCJ-CGTJXYLNSA-N -HMDB0001925 206.13067982 207.13795622 205.12340342 Ibuprofen C13H18O2 HEFNNWSXXWATRW-UHFFFAOYSA-N -HMDB0001929 361.143784348 362.151060748 360.136507948 Levofloxacin C18H20FN3O4 GSDSWSVVBLHKDQ-JTQLQIEISA-N -HMDB0001959 231.158291553 232.165567953 230.151015153 Gamma-Aminobutyryl-lysine C10H21N3O3 OCBQYJFUZHJRIU-UHFFFAOYSA-N -HMDB0001960 123.933496699 124.940773099 122.926220299 Tin H4Sn PXQLTWWGPFDWNT-UHFFFAOYSA-N -HMDB0001966 47.947947053 48.955223453 46.940670653 Titanium Ti LCKIEQZJEYYRIY-UHFFFAOYSA-N -HMDB0001980 1055.431705989 1056.438982389 1054.424429589 Vasopressin C46H65N13O12S2 BJFIDCADFRDPIO-ZCCHBGLBSA-N -HMDB0001989 183.950932553 184.958208953 182.943656153 Tungsten W YFGRPIXHCIXTLM-UHFFFAOYSA-N -HMDB0002013 231.14705816 232.15433456 230.13978176 Butyrylcarnitine C11H21NO4 QWYFHHGCZUCMBN-SECBINFHSA-N -HMDB0002017 121.089149357 122.096425757 120.081872957 1-Phenylethylamine C8H11N RQEUFEKYXDPUSK-UHFFFAOYSA-N -HMDB0002024 126.042927446 127.050203846 125.035651046 "Imidazoleacetic acid" C5H6N2O2 PRJKNHOMHKJCEJ-UHFFFAOYSA-N -HMDB0002027 384.33921603 385.34649243 383.33193963 8-Dehydrocholesterol C27H44O VUKORTMHZDZZFR-BXAZICILSA-N -HMDB0002031 146.069142196 147.076418596 145.061865796 "Ureidoisobutyric acid" C5H10N2O3 PHENTZNALBMCQD-UHFFFAOYSA-N -HMDB0002032 167.044324429 168.051600829 166.037048029 8-Hydroxyguanine C5H5N5O2 CLGFIVUFZRGQRP-UHFFFAOYSA-N -HMDB0002038 160.121177766 161.128454166 159.113901366 N(6)-Methyllysine C7H16N2O2 PQNASZJZHFPQLE-LURJTMIESA-N -HMDB0002044 299.086583173 300.093859573 298.079306773 8-Hydroxyguanosine C10H13N5O6 FPGSEBKFEJEOSA-UMMCILCDSA-N -HMDB0002061 "Hyaluronic acid" (C14H21NO11)nH2O LJKKEBYAXYCTNF-GIXQJHCPSA-N -HMDB0002100 299.282429433 300.289705833 298.275153033 Palmitoylethanolamide C18H37NO2 HXYVTAGFYLMHSO-UHFFFAOYSA-N -HMDB0002103 402.349780716 403.357057116 401.342504316 27-Hydroxycholesterol C27H46O2 FYHRJWMENCALJY-YSQMORBQSA-N -HMDB0002111 18.010564686 19.017841086 17.003288286 Water H2O XLYOFNOQVPJJNP-UHFFFAOYSA-N -HMDB0002151 78.013935504 79.021211904 77.006659104 "Dimethyl sulfoxide" C2H6OS IAZDPXIOMUYVGZ-UHFFFAOYSA-N -HMDB0002174 1328.563777 1329.5710534 1327.5565006 Cobalamin C62H88CoN13O14P NSLAUEAQDBERRV-DSRCUDDDSA-L -HMDB0002175 27.976926533 28.984202933 26.969650133 Silicon Si RWMKKWXZFRMVPB-UHFFFAOYSA-N -HMDB0002179 62.995642896 64.002919296 61.988366496 Peroxynitrite HNO3 CMFNMSMUKZHDEY-UHFFFAOYSA-N -HMDB0002183 328.240230268 329.247506668 327.232953868 "Docosahexaenoic acid" C22H32O2 MBMBGCFOFBJSGT-KUBAVDMBSA-N -HMDB0002200 439.239244469 440.246520869 438.231968069 "Leukotriene E4" C23H37NO5S OTZRAYGBFWZKMX-FRFVZSDQSA-N -HMDB0002243 123.032028409 124.039304809 122.024752009 "Picolinic acid" C6H5NO2 SIOXPEMLGUPBBT-UHFFFAOYSA-N -HMDB0002265 338.245709576 339.252985976 337.238433176 14,15-DiHETrE C20H34O4 SYAWGTIVOGUZMM-ILYOTBPNSA-N -HMDB0002274 1343.587806391 1344.595082791 1342.580529991 Methylcobalamin C63H91CoN13O14P JEWJRMKHSMTXPP-WZHZPDAFSA-L -HMDB0002283 320.23514489 321.24242129 319.22786849 14R,15S-EpETrE C20H32O3 JBSCUHKPLGKXKH-LLZJRKGESA-N -HMDB0002290 74.921596417 75.928872817 73.914320017 Arsenic As LULLIKNODDLMDQ-UHFFFAOYSA-N -HMDB0002303 62.019020882 63.026297282 61.011744482 Dimethylsulfide C2H6S QMMFVYPAHWMCMS-UHFFFAOYSA-N -HMDB0002311 338.245709576 339.252985976 337.238433176 8,9-DiHETrE C20H34O4 DCJBINATHQHPKO-TYAUOURKSA-N -HMDB0002314 338.245709576 339.252985976 337.238433176 11,12-DiHETrE C20H34O4 LRPPQRCHCPFBPE-KROJNAHFSA-N -HMDB0002386 11.009305466 12.016581866 10.002029066 Boron B FRWDHMWMHYXNLW-UHFFFAOYSA-N -HMDB0002387 9.012182135 10.019458535 8.004905735 Beryllium Be PWOSZCQLSAMRQW-UHFFFAOYSA-N -HMDB0002457 57.935347922 58.942624322 56.928071522 Nickel Ni VEQPNABPJHWNSG-UHFFFAOYSA-N -HMDB0002500 78.918337647 79.925614047 77.911061247 Bromide Br CPELXLSAUQHCOX-UHFFFAOYSA-M -HMDB0002503 50.943963675 51.951240075 49.936687275 Vanadium V KOKKJWHERHSKEB-UHFFFAOYSA-N -HMDB0002659 106.90509302 107.91236942 105.89781662 Silver Ag FOIXSVOLVBLSDH-UHFFFAOYSA-N -HMDB0002666 344.070812254 345.078088654 343.063535854 "Thiamine monophosphate" C12H17N4O4PS HZSAJDVWZRBGIF-UHFFFAOYSA-N -HMDB0002712 164.068473494 165.075749894 163.061197094 1,5-Anhydrosorbitol C6H12O5 MPCAJMNYNOGXPB-SLPGGIOYSA-N -HMDB0002786 47.000728281 48.008004681 45.993451881 Nitrite HNO2 IOVCWXUNBOPUCH-UHFFFAOYSA-N -HMDB0002820 140.05857751 141.06585391 139.05130111 "Methylimidazoleacetic acid" C6H8N2O2 ZHCKPJGJQOPTLB-UHFFFAOYSA-N -HMDB0002825 180.06472552 181.07200192 179.05744912 Theobromine C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N -HMDB0002865 1006.436457016 1007.443733416 1005.429180616 Oxytocin C43H66N12O12S2 XNOPRXBHLZRZKH-MQYCRUOZSA-N -HMDB0002878 61.987817871 62.995094271 60.980541471 Nitrate NO3 NHNBFGGVMKEFGY-UHFFFAOYSA-N -HMDB0002886 370.23553882 371.24281522 369.22826242 "6-Keto-prostaglandin F1a" C20H34O6 KFGOFTHODYBSGM-ZUNNJUQCSA-N -HMDB0002917 152.068473494 153.075749894 151.061197094 D-Xylitol C5H12O5 HEBKCHPVOIAQTA-NGQZWQHPSA-N -HMDB0002961 290.224580204 291.231856604 289.217303804 Dihydrotestosterone C19H30O2 NVKAWKQGWWIWPM-ABEVXSGRSA-N -HMDB0002994 122.057908808 123.065185208 121.050632408 Erythritol C4H10O4 UNXHWFMMPAWVPI-ZXZARUISSA-N -HMDB0003080 496.26070819 497.26798459 495.25343179 "Leukotriene D4" C25H40N2O6S YEESKJGWJFYOOK-IJHYULJSSA-N -HMDB0003157 175.059305791 176.066582191 174.052029391 "Guanidinosuccinic acid" C5H9N3O4 VVHOUVWJCQOYGG-REOHCLBHSA-N -HMDB0003208 296.307915902 297.315192302 295.300639502 Thromboxane C20H40O RZWIIPASKMUIAC-VQTJNVASSA-N -HMDB0003229 254.224580204 255.231856604 253.217303804 "Palmitoleic acid" C16H30O2 SECPZKHBENQXJG-FPLPWBNLSA-N -HMDB0003252 370.23553882 371.24281522 369.22826242 "Thromboxane B2" C20H34O6 XNRNNGPBEPRNAR-JQBLCGNGSA-N -HMDB0003332 264.030373428 265.037649828 263.023097028 "3-Methoxy-4-Hydroxyphenylglycol sulfate" C9H12O7S SBKADJXSGGTEPN-UHFFFAOYSA-N -HMDB0003337 612.151961898 613.159238298 611.144685498 "Oxidized glutathione" C20H32N6O12S2 YPZRWBKMTBYPTK-UHFFFAOYSA-N -HMDB0003366 58.041864814 59.049141214 57.034588414 Propanal C3H6O NBBJYMSMWIIQGU-UHFFFAOYSA-N -HMDB0003378 29.997988627 31.005265027 28.990712227 "Nitric oxide" NO MWUXSHHQAYIFBG-UHFFFAOYSA-N -HMDB0003379 257.909555916 258.916832316 256.902279516 Triphosphate H5O10P3 UNXRWKVEANCORM-UHFFFAOYSA-N -HMDB0003406 105.042593095 106.049869495 104.035316695 D-Serine C3H7NO3 MTCFGRXMJLQNBG-UWTATZPHSA-N -HMDB0003464 145.085126611 146.092403011 144.077850211 "4-Guanidinobutanoic acid" C5H11N3O2 TUHVEAJXIMEOSA-UHFFFAOYSA-N -HMDB0003625 201.970625604 202.977902004 200.963349204 Mercury Hg BQPIGGFYSBELGY-UHFFFAOYSA-N -HMDB0003626 193.110278729 194.117555129 192.103002329 (R)-N-Methylsalsolinol C11H15NO2 RKMGOUZXGHZLBJ-SSDOTTSWSA-N -HMDB0003638 113.903358121 114.910634521 112.896081721 Cadmium Cd WLZRMCYVCSSEQC-UHFFFAOYSA-N -HMDB0003642 87.905614339 88.912890739 86.898337939 Strontium Sr PWYYWQHXAPXYMF-UHFFFAOYSA-N -HMDB0003671 114.10446507 115.11174147 113.09718867 2-Heptanone C7H14O CATSNJVOTSVZJV-UHFFFAOYSA-N -HMDB0003869 275.148120797 276.155397197 274.140844397 Epsilon-(gamma-Glutamyl)-lysine C11H21N3O5 JPKNLFVGUZRHOB-YUMQZZPRSA-N -HMDB0003876 320.23514489 321.24242129 319.22786849 15(S)-HETE C20H32O3 JSFATNQSLKRBCI-VAEKSGALSA-N -HMDB0003892 193.110278729 194.117555129 192.103002329 (S)-N-Methylsalsolinol C11H15NO2 RKMGOUZXGHZLBJ-ZETCQYMHSA-N -HMDB0003933 378.20155335 379.20882975 377.19427695 Pentosidine C17H26N6O4 AYEKKSTZQYEZPU-RYUDHWBXSA-N -HMDB0004063 197.105193351 198.112469751 196.097916951 Metanephrine C10H15NO3 JWJCTZKFYGDABJ-UHFFFAOYSA-N -HMDB0004080 347.282429433 348.289705833 346.275153033 Anandamide C22H37NO2 LGEQQWMQCRIYKG-DOFZRALJSA-N -HMDB0004085 298.28718046 299.29445686 297.27990406 "Tuberculostearic acid" C19H38O2 BEOUGZFCUMNGOU-UHFFFAOYSA-N -HMDB0004087 223.136099549 224.143375949 222.128823149 1-Benzyl-1,2,3,4-tetrahydroisoquinoline C16H17N YRYCIFUZSUMAAY-UHFFFAOYSA-N -HMDB0004118 120.903818044 121.911094444 119.896541644 Antimony Sb FAWGZAFXDJGWBB-UHFFFAOYSA-N -HMDB0004136 122.057908808 123.065185208 121.050632408 D-Threitol C4H10O4 UNXHWFMMPAWVPI-QWWZWVQMSA-N -HMDB0004138 196.966551609 197.973828009 195.959275209 Gold Au ZBKIUFWVEIBQRT-UHFFFAOYSA-N -HMDB0004142 137.905241273 138.912517673 136.897964873 Barium Ba XDFCIPNJCBUZJN-UHFFFAOYSA-N -HMDB0004143 180.947996346 181.955272746 179.940719946 Tantalum Ta WTKKCYNZRWIVKL-UHFFFAOYSA-N -HMDB0004207 275.148120797 276.155397197 274.140844397 Glutamyllysine C11H21N3O5 BBBXWRGITSUJPB-YUMQZZPRSA-N -HMDB0004225 173.080041233 174.087317633 172.072764833 2-Oxoarginine C6H11N3O3 ARBHXJXXVVHMET-UHFFFAOYSA-N -HMDB0004236 334.214409448 335.221685848 333.207133048 "Prostaglandin B2" C20H30O4 PRFXRIUZNKLRHM-RYPCXPIFSA-N -HMDB0004259 264.11100701 265.11828341 263.10373061 Acetyl-N-formyl-5-methoxykynurenamine C13H16N2O4 JYWNYMJKURVPFH-UHFFFAOYSA-N -HMDB0004264 320.23514489 321.24242129 319.22786849 "14,15-Epoxy-5,8,11-eicosatrienoic acid" C20H32O3 JBSCUHKPLGKXKH-ILYOTBPNSA-N -HMDB0004362 156.115029756 157.122306156 155.107753356 4-Hydroxynonenal C9H16O2 JVJFIQYAHPMBBX-FNORWQNLSA-N -HMDB0004620 216.122240398 217.129516798 215.114963998 N-a-Acetyl-L-arginine C8H16N4O3 SNEIUMQYRCDYCH-LURJTMIESA-N -HMDB0004628 207.97663585 208.98391225 206.96935945 Lead Pb RVPVRDXYQKGNMQ-UHFFFAOYSA-N -HMDB0004645 336.073969576 337.081245976 335.066693176 S-Nitrosoglutathione C10H16N4O7S HYHSBSXUHZOYLX-WDSKDSINSA-N -HMDB0004659 280.31300128 281.32027768 279.30572488 8-Isoprostane C20H40 UKVVPDHLUHAJNZ-UXHICEINSA-N -HMDB0004666 378.277009704 379.284286104 377.269733304 2-Arachidonylglycerol C23H38O4 RCRCTBLIHCHWDZ-DOFZRALJSA-N -HMDB0004667 296.23514489 297.24242129 295.22786849 "13S-hydroxyoctadecadienoic acid" C18H32O3 HNICUWMFWZBIFP-IRQZEAMPSA-N -HMDB0004669 294.219494826 295.226771226 293.212218426 9-OxoODE C18H30O3 LUZSWWYKKLTDHU-ZJHFMPGASA-N -HMDB0004670 296.23514489 297.24242129 295.22786849 "Alpha-dimorphecolic acid" C18H32O3 NPDSHTNEKLQQIJ-UINYOVNOSA-N -HMDB0004679 320.23514489 321.24242129 319.22786849 8-HETE C20H32O3 NLUNAYAEIJYXRB-VYOQERLCSA-N -HMDB0004682 320.23514489 321.24242129 319.22786849 11(R)-HETE C20H32O3 GCZRCCHPLVMMJE-RSPKXIRXSA-N -HMDB0004701 296.23514489 297.24242129 295.22786849 "9,10-Epoxyoctadecenoic acid" C18H32O3 FBUKMFOXMZRGRB-YFHOEESVSA-N -HMDB0004702 296.23514489 297.24242129 295.22786849 12,13-EpOME C18H32O3 CCPPLLJZDQAOHD-FLIBITNWSA-N -HMDB0004704 314.245709576 315.252985976 313.238433176 9,10-DHOME C18H34O4 XEBKSQSGNGRGDW-YFHOEESVSA-N -HMDB0004705 314.245709576 315.252985976 313.238433176 12,13-DHOME C18H34O4 CQSLTKIXAJTQGA-FLIBITNWSA-N -HMDB0004710 330.240624198 331.247900598 329.233347798 9,10,13-TriHOME C18H34O5 NTVFQBIHLSPEGQ-SYMVGPSASA-N -HMDB0004983 94.008850126 95.016126526 93.001573726 "Dimethyl sulfone" C2H6O2S HHVIBTZHLRERCL-UHFFFAOYSA-N -HMDB0004988 140.05857751 141.06585391 139.05130111 "Pi-Methylimidazoleacetic acid" C6H8N2O2 UJCGYTCAMOHYCG-UHFFFAOYSA-N -HMDB0005021 383.166747749 384.174024149 382.159471349 Quetiapine C21H25N3O2S URKOMYMAXPYINW-UHFFFAOYSA-N -HMDB0005199 179.094628665 180.101905065 178.087352265 (R)-Salsolinol C10H13NO2 IBRKLUSXDYATLG-UHFFFAOYSA-N -HMDB0005768 337.175004249 338.182280649 336.167727849 Kyotorphin C15H23N5O4 JXNRXNCCROJZFB-RYUDHWBXSA-N -HMDB0005949 7.016004049 8.023280449 6.008727649 Lithium Li HBBGRARXTFLTSG-UHFFFAOYSA-N -HMDB0005994 100.088815006 101.096091406 99.081538606 Hexanal C6H12O JARKCYVAAOWBJS-UHFFFAOYSA-N -HMDB0005998 320.23514489 321.24242129 319.22786849 "20-Hydroxyeicosatetraenoic acid" C20H32O3 NNDIXBJHNLFJJP-DTLRTWKJSA-N -HMDB0006059 366.204238692 367.211515092 365.196962292 "20-Carboxy-leukotriene B4" C20H30O6 SXWGPVJGNOLNHT-VFLUTPEKSA-N -HMDB0006088 180.063388116 181.070664516 179.056111716 scyllo-Inositol C6H12O6 CDAISMWEOUEBRE-CDRYSYESSA-N -HMDB0006111 320.23514489 321.24242129 319.22786849 12-HETE C20H32O3 ZNHVWPKMFKADKW-FYMOKONMSA-N -HMDB0006112 72.021129372 73.028405772 71.013852972 Malondialdehyde C3H4O2 WSMYVTOQOOLQHP-UHFFFAOYSA-N -HMDB0006119 402.349780716 403.357057116 401.342504316 7b-Hydroxycholesterol C27H46O2 OYXZMSRRJOYLLO-KGZHIOMZSA-N -HMDB0006478 86.073164942 87.080441342 85.065888542 Iso-Valeraldehyde C5H10O YGHRJJRRZDOVPD-UHFFFAOYSA-N -HMDB0006483 133.037507717 134.044784117 132.030231317 "D-Aspartic acid" C4H7NO4 CKLJMWTZIZZHCS-UWTATZPHSA-N -HMDB0006695 228.11100701 229.11828341 227.10373061 Prolylhydroxyproline C10H16N2O4 ONPXCLZMBSJLSP-CSMHCCOUSA-N -HMDB0006730 609.239454997 610.246731397 608.232178597 QYNAD C25H35N7O11 WKBAPRRMZYHPNB-BXBUPLCLSA-N -HMDB0010169 703.575399814 704.582676214 702.568123414 SM(d18:1/16:0) C39H80N2O6P RWKUXQNLWDTSLO-GWQJGLRPSA-O -HMDB0010210 318.219494826 319.226771226 317.212218426 15-KETE C20H30O3 YGJTUEISKATQSM-USWFWKISSA-N -HMDB0010222 320.23514489 321.24242129 319.22786849 9-HETE C20H32O3 KATOYYZUTNAWSA-DLJQHUEDSA-N -HMDB0010223 296.23514489 297.24242129 295.22786849 9-HODE C18H32O3 NPDSHTNEKLQQIJ-SIGMCMEVSA-N -HMDB0010384 523.363789599 524.371065999 522.356513199 LysoPC(18:0) C26H54NO7P IHNKQIMGVNPMTC-RUZDIDTESA-N -HMDB0010395 543.332489471 544.339765871 542.325213071 LysoPC(20:4(5Z,8Z,11Z,14Z)) C28H50NO7P LAXQYRRMGGEGOH-JXRLJXCWSA-N -HMDB0010396 543.332489471 544.339765871 542.325213071 LysoPC(20:4(8Z,11Z,14Z,17Z)) C28H50NO7P GOMVPVRDBLLHQC-VEJNOCSESA-N -HMDB0010409 320.23514489 321.24242129 319.22786849 11,12-EpETrE C20H32O3 DXOYQVHGIODESM-IQCOFVSKSA-N -HMDB0011134 320.23514489 321.24242129 319.22786849 5-HETE C20H32O3 KGIJOOYOSFUGPC-JGKLHWIESA-N -HMDB0011620 125.929815379 126.937091779 124.922538979 Arsenite AsH3O3 GCPXMJHSNVMWNM-UHFFFAOYSA-N -HMDB0011697 815.700600326 816.707876726 814.693323926 SM(d18:1/24:0) C47H96N2O6P QEDPUVGSSDPBMD-XTAIVQBESA-O -HMDB0011698 843.731900454 844.739176854 842.724624054 SM(d18:1/26:0) C49H100N2O6P VRAWSAPVSSLIRI-MVUJCARGSA-O -HMDB0011738 275.111735291 276.119011691 274.104458891 N2-gamma-Glutamylglutamine C10H17N3O6 JBFYFLXEJFQWMU-WDSKDSINSA-N -HMDB0012100 728.583224846 729.590501246 727.575948446 SM(d18:1/18:1(11Z)) C41H81N2O6P FZMKZVXNTLAHFD-RTEXEOPXSA-N -HMDB0012101 728.583224846 729.590501246 727.575948446 SM(d18:1/18:1(9Z)) C41H81N2O6P NBEADXWAAWCCDG-QDDWGVBQSA-N -HMDB0012107 812.67712523 813.68440163 811.66984883 SM(d18:1/24:1(15Z)) C47H93N2O6P WKZHECFHXLTOLJ-QYKFWSDSSA-N -HMDB0012895 1027.400405861 1028.407682261 1026.393129461 "Arginine vasopressin 1-8" C44H61N13O12S2 SXYIOPJBWYQZRQ-VMPYSSHJSA-N -HMDB0012935 1474.912295913 1475.919572313 1473.905019513 "Dynorphin A" C69H116N23O13 ZIHYAUCIMOSJIH-QGLXRRFISA-O -HMDB0013072 1650.73230468 1651.73958108 1649.72502828 Somatostatin C77H106N18O19S2 KTEPWBJBSMMZIC-LJTSQLRWSA-N -HMDB0013122 507.368874977 508.376151377 506.361598577 LysoPC(P-18:0) C26H54NO6P WBOMIOWRFSPZMC-AYICAFKVSA-N -HMDB0013125 233.126322723 234.133599123 232.119046323 Hydroxypropionylcarnitine C10H19NO5 QJGJXKFJFRSERW-QMMMGPOBSA-N -HMDB0013128 246.169984677 247.177261077 245.162708277 Valerylcarnitine C12H24NO4 VSNFQQXVMPSASB-SNVBAGLBSA-O -HMDB0013461 840.708425358 841.715701758 839.701148958 SM(d18:1/26:1(17Z)) C49H97N2O6P YXEXWUZHFGYOHJ-UOJCCMJYSA-N -HMDB0013462 688.515539212 689.522815612 687.508262812 SM(d18:0/14:1(9Z)(OH)) C37H73N2O7P ZNHNJXWKKQKMBU-POWUNZFVSA-N -HMDB0013463 716.54683934 717.55411574 715.53956294 SM(d18:0/16:1(9Z)(OH)) C39H77N2O7P LPHMSPONPQCKTL-FKUNDBCPSA-N -HMDB0013464 702.567574782 703.574851182 701.560298382 SM(d18:0/16:1(9Z)) C39H79N2O6P CGVOQSQIYSUXAT-PPLFXBRHSA-N -HMDB0013465 754.59887491 755.60615131 753.59159851 SM(d18:0/20:2(11Z,14Z)) C43H83N2O6P YVTVVJRJLRHYSJ-XJRFMCMQSA-N -HMDB0013466 800.640739724 801.648016124 799.633463324 SM(d18:0/22:1(13Z)(OH)) C45H89N2O7P ZUSFLIGNJFDBRL-FYGIKZFGSA-N -HMDB0013467 798.62508966 799.63236606 797.61781326 SM(d18:0/22:2(13Z,16Z)(OH)) C45H87N2O7P DRKCMBAZIYFIGX-ZWLRGCNFSA-N -HMDB0013469 828.672039852 829.679316252 827.664763452 SM(d18:0/24:1(15Z)(OH)) C47H93N2O7P IOOMOQUTKQGEFH-BSZNTFKYSA-N -HMDB0013667 88.905847902 89.913124302 87.898571502 Yttrium Y VWQVUPCCIRVNHF-UHFFFAOYSA-N -HMDB0013668 101.904349503 102.911625903 100.897073103 Ruthenium Ru KJTLSVCANCCWHF-UHFFFAOYSA-N -HMDB0013669 132.90544687 133.91272327 131.89817047 Cesium Cs TVFDJXOCXUVLDH-UHFFFAOYSA-N -HMDB0013670 105.903483087 106.910759487 104.896206687 Palladium Pd KDLHZDBZIXYQEI-UHFFFAOYSA-N -HMDB0013671 194.964774449 195.972050849 193.957498049 Platinum Pt BASFCYQUMIYNBI-UHFFFAOYSA-N -HMDB0013672 139.905434035 140.912710435 138.898157635 Cerium Ce GWXLDORMOJMVQZ-UHFFFAOYSA-N -HMDB0015532 63.929146578 64.936422978 62.921870178 Zinc Zn HCHKCACWOHOZIP-UHFFFAOYSA-N -HMDB0029147 275.111735279 276.119011679 274.104458879 N-gamma-Glutamylglutamine C10H17N3O6 FCWNOQOVMGNKNG-WDSKDSINSA-N -HMDB0059655 148.037173366 149.044449766 147.029896966 2-Hydroxyglutarate C5H8O5 HWXBTNAVRSUOJR-UHFFFAOYSA-N
--- a/banks/RUMEN_v2011Oct19/RUMEN_v2011Oct19.tabular Tue Jan 14 05:21:23 2020 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,138 +0,0 @@ -HMDB_ID COMMON_NAME CAS FORMULA MZ_MONO MZ_AVERAGE MZ_[M+H]+ MZ_[M-H]- KEGG_ID BIOCYC_ID INCHI LOCATION TAXONOMY IUPAC -HMDB00020 "p-Hydroxyphenylacetic acid" 156-38-7 C8H8O3 152.047348 152.147 153.0546244 151.0400716 C00642 4-HYDROXYPHENYLACETATE InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) Rumen "Organic acids" "2-(4-hydroxyphenyl)acetic acid" -HMDB00033 Carnosine 305-84-0 C9H14N4O3 226.106583 226.232 227.1138594 225.0993066 C00386 CARNOSINE InChI=1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-(3-aminopropanoylamino)-3-(3H-imidazol-4-yl)propanoic acid" -HMDB00039 "Butyric acid" 107-92-6 C4H8O2 88.052429 88.105 89.0597054 87.0451526 C00246 "Not Available" InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) Rumen "Organic acids" "Butanoic acid" -HMDB00042 "Acetic acid" 64-19-7 C2H4O2 60.021130 60.052 61.0284064 59.0138536 C00033 ACET InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4) Rumen "Organic acids" "acetic acid" -HMDB00060 "Acetoacetic acid" 541-50-4 C4H6O3 102.031693 102.089 103.0389694 101.0244166 C00164 3-KETOBUTYRATE InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) Rumen "Organic acids" "3-oxobutanoic acid" -HMDB00097 Choline 62-49-7 C5H14NO 104.107536 104.171 105.1148124 103.1002596 C00114 CPD-563 InChI=1/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 Rumen "Amino acids and Amino Acid conjugates" 2-hydroxyethyl-trimethyl-ammonium -HMDB00108 Ethanol 64-17-5 C2H6O 46.041866 46.068 47.0491424 45.0345896 C00469 ETOH InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3 Rumen Alcohols ethanol -HMDB00122 D-Glucose 50-99-7 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C00031 GLC InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6u/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol -HMDB00123 Glycine 56-40-6 C2H5NO2 75.032028 75.067 76.0393044 74.0247516 C00037 GLY InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) Rumen "Amino acids and Amino Acid conjugates" "2-aminoacetic acid" -HMDB00131 Glycerol 56-81-5 C3H8O3 92.047340 92.094 93.0546164 91.0400636 C00116 GLYCEROL InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 Rumen Alcohols 1,2,3-Propanetriol -HMDB00134 "Fumaric acid" 110-17-8 C4H4O4 116.010956 116.072 117.0182324 115.0036796 C00122 FUM InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ Rumen "Organic acids" "(E)-2-Butenedioic acid" -HMDB00142 "Formic acid" 64-18-6 CH2O2 46.005478 46.025 47.0127544 44.9982016 C00058 FORMATE InChI=1/CH2O2/c2-1-3/h1H,(H,2,3) Rumen "Organic acids" "Formic acid" -HMDB00143 D-Galactose 59-23-4 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C00124 GALACTOSE InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" alpha-D-galactopyranose -HMDB00149 Ethanolamine 141-43-5 C2H7NO 61.052765 61.083 62.0600414 60.0454886 C00189 ETHANOL-AMINE InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2 Rumen Alcohols 2-aminoethanol -HMDB00157 Hypoxanthine 68-94-0 C5H4N4O 136.038513 136.111 137.0457894 135.0312366 C00262 HYPOXANTHINE InChI=1/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) Rumen "Nucleosides and Nucleoside conjugates" 3,7-dihydropurin-6-one -HMDB00158 L-Tyrosine 60-18-4 C9H11NO3 181.073898 181.189 182.0811744 180.0666216 C00082 TYR InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2-amino-3-(4-hydroxyphenyl)-propanoic acid" -HMDB00159 L-Phenylalanine 63-91-2 C9H11NO2 165.078979 165.189 166.0862554 164.0717026 C00079 PHE InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2-amino-3-phenyl-propanoic acid" -HMDB00161 L-Alanine 56-41-7 C3H7NO2 89.047676 89.093 90.0549524 88.0403996 C00041 L-ALPHA-ALANINE InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-aminopropanoic acid" -HMDB00162 L-Proline 147-85-3 C5H9NO2 115.063332 115.131 116.0706084 114.0560556 C00148 PRO InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-pyrrolidine-2-carboxylic acid" -HMDB00163 D-Maltose 69-79-4 C12H22O11 342.116211 342.297 343.1234874 341.1089346 C00208 MALTOSE InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12-/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol -HMDB00164 Methylamine 74-89-5 CH5N 31.042198 31.057 32.0494744 30.0349216 C00218 CPD-4521 InChI=1/CH5N/c1-2/h2H2,1H3 Rumen Amines methanamine -HMDB00167 L-Threonine 72-19-5 C4H9NO3 119.058243 119.119 120.0655194 118.0509666 C00188 THR InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 Rumen "Amino acids and Amino Acid conjugates" "2-amino-3-hydroxy-butanoic acid" -HMDB00169 D-Mannose 3458-28-4 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C00159 MANNOSE InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol -HMDB00172 L-Isoleucine 73-32-5 C6H13NO2 131.094635 131.173 132.1019114 130.0873586 C00407 ILE InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2-amino-3-methylpentanoic acid" -HMDB00174 L-Fucose 2438-80-4 C6H12O5 164.068481 164.156 165.0757574 163.0612046 C01019 L-FUCOSE InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol -HMDB00177 L-Histidine 71-00-1 C6H9N3O2 155.069473 155.155 156.0767494 154.0621966 C00135 HIS InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2-amino-3-(3H-imidazol-4-yl)propanoic acid" -HMDB00182 L-Lysine 56-87-1 C6H14N2O2 146.105530 146.188 147.1128064 145.0982536 C00047 LYS InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2,6-diaminohexanoic acid" -HMDB00187 L-Serine 56-45-1 C3H7NO3 105.042595 105.093 106.0498714 104.0353186 C00065 SER InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2-amino-3-hydroxy-propanoic acid" -HMDB00190 "L-Lactic acid" 79-33-4 C3H6O3 90.031693 90.078 91.0389694 89.0244166 C00186 L-LACTATE InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 Rumen "Organic acids" "(2S)-2-hydroxypropanoic acid" -HMDB00191 "L-Aspartic acid" 56-84-8 C4H7NO4 133.037506 133.103 134.0447824 132.0302296 C00049 L-ASPARTATE InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2-aminobutanedioic acid" -HMDB00202 "Methylmalonic acid" 516-05-2 C4H6O4 118.026611 118.088 119.0338874 117.0193346 C02170 "Not Available" InChI=1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) Rumen "Organic acids" "2-methylpropanedioic acid" -HMDB00205 "Phenylpyruvic acid" 156-06-9 C9H8O3 164.047348 164.158 165.0546244 163.0400716 C00166 PHENYL-PYRUVATE InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) Rumen "Organic acids" "2-oxo-3-phenyl-propanoic acid" -HMDB00207 "Oleic acid" 112-80-1 C18H34O2 282.255890 282.461 283.2631664 281.2486136 C00712 OLEATE-CPD InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- Rumen "Organic acids" "9-Octadecenoic acid" -HMDB00209 "Phenylacetic acid" 103-82-2 C8H8O2 136.052429 136.148 137.0597054 135.0451526 C07086 PHENYLACETATE InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) Rumen "Organic acids" "2-phenylacetic acid" -HMDB00214 Ornithine 70-26-8 C5H12N2O2 132.089874 132.161 133.0971504 131.0825976 C00077 L-ORNITHINE InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2,5-diaminopentanoic acid" -HMDB00215 N-Acetyl-D-glucosamine 7512-17-6 C8H15NO6 221.089935 221.208 222.0972114 220.0826586 C00140 ALPHA-D-GALACTOSYL-13-BETA-D-GALACTOS InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m0/s1 Rumen "Carbohydrates and Carbohydrate conjugates" N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide -HMDB00220 "Palmitic acid" 57-10-3 C16H32O2 256.240234 256.424 257.2475104 255.2329576 C00249 CPD-8475 InChI=1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) Rumen "Organic acids" "Hexadecanoic acid" -HMDB00222 L-Palmitoylcarnitine 2364-67-2 C23H45NO4 399.334869 399.608 400.3421454 398.3275926 C02990 CPD-419 InChI=1/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 Rumen "Amino acids and Amino Acid conjugates" (3R)-3-hexadecanoyloxy-4-trimethylazaniumylbutanoate -HMDB00235 Thiamine 59-43-8 C12H17N4OS 265.112305 265.355 266.1195814 264.1050286 C00378 THIAMINE InChI=1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 Rumen Miscellanous 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol -HMDB00237 "Propionic acid" 79-09-4 C3H6O2 74.036781 74.078 75.0440574 73.0295046 C00163 PROPIONATE InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) Rumen "Organic acids" "Propanoic acid" -HMDB00251 Taurine 107-35-7 C2H7NO3S 125.014664 125.147 126.0219404 124.0073876 C00245 "Not Available" InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) Rumen "Amino acids and Amino Acid conjugates" "2-amino-Ethanesulfonic acid" -HMDB00254 "Succinic acid" 110-15-6 C4H6O4 118.026611 118.088 119.0338874 117.0193346 C00042 SUC InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) Rumen "Organic acids" "Butanedioic acid" -HMDB00259 Serotonin 50-67-9 C10H12N2O 176.094955 176.215 177.1022314 175.0876786 C00780 "Not Available" InChI=1/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 Rumen "Heterocyclic molecules" 3-(2-aminoethyl)-1H-Indol-5-ol -HMDB00262 Thymine 65-71-4 C5H6N2O2 126.042931 126.113 127.0502074 125.0356546 C00178 THYMINE InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) Rumen "Nucleosides and Nucleoside conjugates" 5-methyl-2,4(1H,3H)-pyrimidinedione -HMDB00267 "Pyroglutamic acid" 98-79-3 C5H7NO3 129.042587 129.114 130.0498634 128.0353106 C01879 CPD-589 InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-5-oxopyrrolidine-2-carboxylic acid" -HMDB00271 Sarcosine 107-97-1 C3H7NO2 89.047676 89.093 90.0549524 88.0403996 C00213 SARCOSINE InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) Rumen "Amino acids and Amino Acid conjugates" "2-methylaminoacetic acid" -HMDB00283 D-Ribose 50-69-1 C5H10O5 150.052826 150.130 151.0601024 149.0455496 C00121 CPD-560 InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (3R,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol -HMDB00292 Xanthine 69-89-6 C5H4N4O2 152.033432 152.111 153.0407084 151.0261556 C00385 XANTHINE InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) Rumen "Nucleosides and Nucleoside conjugates" 2,6-dihydroxypurin -HMDB00294 Urea 57-13-6 CH4N2O 60.032364 60.055 61.0396404 59.0250876 C00086 UREA InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4) Rumen "Ketones and Aldehydes" Urea -HMDB00300 Uracil 66-22-8 C4H4N2O2 112.027275 112.087 113.0345514 111.0199986 C00106 URACIL InChI=1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) Rumen "Nucleosides and Nucleoside conjugates" 2,4(1H,3H)-Pyrimidinedione -HMDB00357 "3-Hydroxybutyric acid" 300-85-6 C4H8O3 104.047340 104.104 105.0546164 103.0400636 C01089 CPD-335 InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) Rumen "Organic acids" "3-hydroxybutanoic acid" -HMDB00440 "3-Hydroxyphenylacetic acid" 621-37-4 C8H8O3 152.047348 152.147 153.0546244 151.0400716 C05593 3-HYDROXYPHENYLACETATE InChI=1/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) Rumen "Organic acids" "2-(3-hydroxyphenyl)acetic acid" -HMDB00464 Calcium 7440-70-2 [Ca]2+ 39.962589 40.078 40.9698654 38.9553126 C00076 CA%2b2 InChI=1/Ca/q+2 Rumen "Inorganic compounds" calcium -HMDB00516 Beta-D-Glucose 492-61-5 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C00221 "Not Available" InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol -HMDB00517 L-Arginine 74-79-3 C6H14N4O2 174.111679 174.201 175.1189554 173.1044026 C00062 ARG InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid" -HMDB00610 CE(18:2(9Z,12Z)) 604-33-1 C45H76O2 648.584534 649.084 649.5918104 647.5772576 C15441 Cholesterol-esters InChI=1/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 Rumen "Cholesterols and derivatives" [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dode -HMDB00641 L-Glutamine 56-85-9 C5H10N2O3 146.069138 146.145 147.0764144 145.0618616 C00064 GLN InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-amino-4-carbamoyl-butanoic acid" -HMDB00658 CE(16:1(9Z)) 16711-66-3 C43H74O2 622.568909 623.047 623.5761854 621.5616326 C02530 Cholesterol-esters InChI=1/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36?,37?,38-,39?,40?,42+,43-/m1/s1 Rumen "Cholesterols and derivatives" [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2, -HMDB00660 D-Fructose 53188-23-1 C6H12O6 180.063385 180.156 181.0706614 179.0561086 "C02336; C00095" CPD-535 InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol -HMDB00673 "Linoleic acid" 60-33-3 C18H32O2 280.240234 280.445 281.2475104 279.2329576 C01595 "Not Available" InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- Rumen "Organic acids" "9,12-Octadecadienoic acid" -HMDB00684 L-Kynurenine 343-65-7 C10H12N2O3 208.084793 208.214 209.0920694 207.0775166 C01718 L-KYNURENINE InChI=1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid" -HMDB00687 L-Leucine 61-90-5 C6H13NO2 131.094635 131.173 132.1019114 130.0873586 C00123 LEU InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-amino-4-methyl-pentanoic acid" -HMDB00696 L-Methionine 63-68-3 C5H11NO2S 149.051056 149.211 150.0583324 148.0437796 C00073 MET InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-amino-4-methylsulfanyl-butanoic acid" -HMDB00710 "4-Hydroxybutyric acid" 591-81-1 C4H8O3 104.047340 104.104 105.0546164 103.0400636 C00989 CPD-3193 InChI=1/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7) Rumen "Organic acids" "4-hydroxy-butanoic acid" -HMDB00718 "Isovaleric acid" 503-74-2 C5H10O2 102.068077 102.132 103.0753534 101.0608006 C08262 "Not Available" InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) Rumen "Organic acids" "3-methyl-butanoic acid" -HMDB00738 Indole 120-72-9 C8H7N 117.057846 117.148 118.0651224 116.0505696 C00463 INDOLE InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H Rumen "Heterocyclic molecules" 1H-indole -HMDB00764 "Hydrocinnamic acid" 501-52-0 C9H10O2 150.068085 150.174 151.0753614 149.0608086 C05629 "Not Available" InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) Rumen "Organic acids" "Benzenepropanoic acid" -HMDB00806 "Myristic acid" 544-63-8 C14H28O2 228.208923 228.371 229.2161994 227.2016466 C06424 "Not Available" InChI=1/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) Rumen "Organic acids" "tetradecanoic acid" -HMDB00821 Phenylacetylglycine 500-98-1 C10H11NO3 193.073898 193.199 194.0811744 192.0666216 C05596 "Not Available" InChI=1/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) Rumen "Amino acids and Amino Acid conjugates" "2-(2-phenylacetyl)aminoacetic acid" -HMDB00824 Propionylcarnitine 17298-37-2 C10H19NO4 217.131409 217.262 218.1386854 216.1241326 C03017 "Not Available" InChI=1/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3 Rumen "Amino acids and Amino Acid conjugates" 3-propanoyloxy-4-trimethylammonio-butanoate -HMDB00826 "Pentadecanoic acid" 1002-84-2 C15H30O2 242.224579 242.398 243.2318554 241.2173026 "Not Available" "Not Available" InChI=1/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17) Rumen "Organic acids" "Pentadecanoic acid" -HMDB00827 "Stearic acid" 57-11-4 C18H36O2 284.271515 284.477 285.2787914 283.2642386 C01530 STEARIC_ACID InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) Rumen "Organic acids" "Octadecanoic acid" -HMDB00863 "Isopropyl alcohol" 67-63-0 C3H8O 60.057514 60.095 61.0647904 59.0502376 "Not available" "Not Available" InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3 Rumen Alcohols propan-2-ol -HMDB00870 Histamine 51-45-6 C5H9N3 111.079643 111.145 112.0869194 110.0723666 C00388 HISTAMINE InChI=1/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) Rumen "Amino acids and Amino Acid conjugates" 2-(3H-imidazol-4-yl)ethanamine -HMDB00883 L-Valine 72-18-4 C5H11NO2 117.078979 117.146 118.0862554 116.0717026 C00183 VAL InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-amino-3-methyl-butanoic acid" -HMDB00885 CE(16:0) 601-34-3 C43H76O2 624.584534 625.062 625.5918104 623.5772576 C11251 Cholesterol-esters InChI=1/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 Rumen "Cholesterols and derivatives" "[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate" -HMDB00892 "Valeric acid" 109-52-4 C5H10O2 102.068077 102.132 103.0753534 101.0608006 C00803 "Not Available" InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) Rumen "Organic acids" "pentanoic acid" -HMDB00904 Citrulline 372-75-8 C6H13N3O3 175.095688 175.186 176.1029644 174.0884116 C00327 L-CITRULLINE InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-amino-5-(carbamoylamino)pentanoic acid" -HMDB00918 CE(18:1(9Z)) 303-43-5 C45H78O2 650.600159 651.100 651.6074354 649.5928826 C14641 Cholesterol-esters InChI=1/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 Rumen "Cholesterols and derivatives" "[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate" -HMDB00929 L-Tryptophan 73-22-3 C11H12N2O2 204.089874 204.225 205.0971504 203.0825976 C00078 TRP InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 Rumen "Amino acids and Amino Acid conjugates" "(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid" -HMDB00954 "trans-Ferulic acid" 537-98-4 C10H10O4 194.057907 194.184 195.0651834 193.0506306 "Not Available" "Not Available" InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ Rumen Alcohols "3-(4-hydroxy-3-methoxyphenyl)-prop-2-enoic acid" -HMDB00958 "trans-Aconitic acid" 4023-65-8 C6H6O6 174.016434 174.108 175.0237104 173.0091576 C02341 CPD-225 InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ Rumen "Organic acids" "(E)-prop-1-ene-1,2,3-tricarboxylic acid" -HMDB01088 Butyryl-CoA 2140-48-9 C25H42N7O17P3S 837.157104 837.624 838.1643804 836.1498276 C00136 CPD-12174 InChI=1/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19?,23-/m1/s1 Rumen "Nucleosides and Nucleoside conjugates" "[5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-butanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-pho<br>sphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid" -HMDB01151 Allose 6038-51-3 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C01487 D-ALLOSE-6-PHOSPHATE InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1 Rumen "Carbohydrates and Carbohydrate conjugates" 6-(hydroxymethyl)oxane-2,3,4,5-tetrol -HMDB01266 L-Sorbose 87-79-6 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C00247 SORBOSE InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 Rumen "Carbohydrates and Carbohydrate conjugates" 2-(hydroxymethyl)oxane-2,3,4,5-tetrol -HMDB01311 "D-Lactic acid" 10326-41-7 C3H6O3 90.031693 90.078 91.0389694 89.0244166 C00256 D-LACTATE InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1 Rumen "Organic acids" "(2R)-2-hydroxypropanoic acid" -HMDB01414 Putrescine 110-60-1 C4H12N2 88.100044 88.151 89.1073204 87.0927676 C00134 PUTRESCINE InChI=1/C4H12N2/c5-3-1-2-4-6/h1-6H2 Rumen Amines butane-1,4-diamine -HMDB01429 Phosphate 14265-44-2 [PO4]3- 94.953423 94.971 95.9606994 93.9461466 C00009 CPD-8587 InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3 Rumen "Inorganic compounds" phosphate -HMDB01488 "Nicotinic acid" 59-67-6 C6H5NO2 123.032028 123.109 124.0393044 122.0247516 C00253 NIACINE InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) Rumen "Amino acids and Amino Acid conjugates" "pyridine-3-carboxylic acid" -HMDB01847 Caffeine 58-08-2 C8H10N4O2 194.080383 194.191 195.0876594 193.0731066 C07481 "Not Available" InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 Rumen "Nucleosides and Nucleoside conjugates" 1,3,7-trimethylpurine-2,6-dione -HMDB01873 "Isobutyric acid" 79-31-2 C4H8O2 88.052429 88.105 89.0597054 87.0451526 C02632 ISOBUTANOATE InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) Rumen "Organic acids" "isobutyric acid" -HMDB01882 Dihydroxyacetone 96-26-4 C3H6O3 90.031693 90.078 91.0389694 89.0244166 C00184 1-ACYL-GLYCERONE-3-PHOSPHATE InChI=1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 Rumen Alcohols 1,3-dihydroxypropan-2-one -HMDB02005 "Methionine sulfoxide" 62697-73-8 C5H11NO3S 165.045959 165.211 166.0532354 164.0386826 "Not Available" L-METHIONINE_SULFOXIDE InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) Rumen "Amino acids and Amino Acid conjugates" "2-amino-4-methylsulfinyl-butanoic acid" -HMDB02322 Cadaverine 462-94-2 C5H14N2 102.115700 102.178 103.1229764 101.1084236 C01672 CADAVERINE InChI=1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 Rumen Amines pentane-1,5-diamine -HMDB02366 Tiglylcarnitine 64191-86-2 C12H21NO4 243.147064 243.299 244.1543404 242.1397876 "Not Available" "Not Available" InChI=1/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/b9-6+ Rumen "Amino acids and Amino Acid conjugates" "Not Available" -HMDB03081 Beta-D-Fucose 28161-52-6 C6H12O5 164.068481 164.156 165.0757574 163.0612046 C02095 "Not Available" InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (2R,3R,4S,5S,6R)-6-methyloxane-2,3,4,5-tetrol -HMDB03229 "Palmitoleic acid" 373-49-9 C16H30O2 254.224579 254.408 255.2318554 253.2173026 C08362 CPD-724 InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- Rumen "Organic acids" "(E)-hexadec-9-enoic acid" -HMDB03339 "D-Glutamic acid" 6893-26-1 C5H9NO4 147.053162 147.129 148.0604384 146.0458856 C00217 GAMMA-GLUTAMYL-D-GLUTAMATE InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 Rumen "Amino acids and Amino Acid conjugates" "(2R)-2-aminopentanedioic acid" -HMDB03345 Alpha-D-Glucose 492-62-6 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C00267 ALPHA-GLUCOSE-16-BISPHOSPHATE InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" alpha-D-glucopyranose -HMDB03418 D-Tagatose 87-81-0 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C00795 TAGATOSE InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one -HMDB03449 Beta-D-Galactose 7296-64-2 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C00962 ALPHA-N-DIACETYLNEURAMINYL-23-BETA-D-ETC InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol -HMDB04461 Benzamide 55-21-0 C7H7NO 121.052765 121.137 122.0600414 120.0454886 C09815 SAM InChI=1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) Rumen "Ketones and Aldehydes" benzamide -HMDB06469 "Linoleyl carnitine" 36816-10-1 C25H45NO4 423.334869 423.629 424.3421454 422.3275926 "Not Available" "Not Available" InChI=1/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-/t23-/m1/s1 Rumen "Amino acids and Amino Acid conjugates" "Not Available" -HMDB06725 CE(14:0) 1989-52-2 C41H72O2 596.553223 597.009 597.5604994 595.5459466 "Not Available" "Not Available" InChI=1/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1 Rumen "Cholesterols and derivatives" 1-tetradecanoyl-cholesterol -HMDB06727 CE(22:0) 61510-09-6 C49H88O2 708.678406 709.222 709.6856824 707.6711296 C02530 Cholesterol-esters InChI=1/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1 Rumen "Cholesterols and derivatives" 1-docosanoyl-cholesterol -HMDB06740 CE(20:0) 2573-03-7 C47H84O2 680.647156 681.169 681.6544324 679.6398796 C02530 Cholesterol-esters InChI=1/C47H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h28,37-38,40-44H,7-27,29-36H2,1-6H3/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1 Rumen "Cholesterols and derivatives" 1-eicosanoyl-cholesterol -HMDB06857 Dextrin 9004-53-9 C18H32O16 504.169037 504.437 505.1763134 503.1617606 C00721 "Not Available" InChI=1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1 Rumen "Carbohydrates and Carbohydrate conjugates" "sodium (2-hydroxy-3-octadec-9-enoyloxypropyl) hydrogen phosphate" -HMDB10169 SM(d18:1/16:0) "Not Available" C39H80N2O6P 703.575378 704.036 704.5826544 702.5681016 C00550 "Not Available" InChI=1/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p+1/b32-30+/t37-,38+/m0/s1 Rumen Lipids 2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium -HMDB10368 CE(18:0) "Not Available" C45H80O2 652.615845 653.115 653.6231214 651.6085686 C02530 Cholesterol-esters InChI=1/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1 Rumen "Cholesterols and derivatives" 1-octadecanoyl-cholesterol -HMDB10372 CE(22:1(13Z)) "Not Available" C49H86O2 706.662781 707.206 707.6700574 705.6555046 "Not Available" "Not Available" InChI=1/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1 Rumen "Cholesterols and derivatives" 1-(13Z-docosenoyl)-cholesterol -HMDB10376 CE(24:0) "Not Available" C51H92O2 736.709717 737.275 737.7169934 735.7024406 "Not Available" "Not Available" InChI=1/C51H92O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h32,41-42,44-48H,7-31,33-40H2,1-6H3/t42-,44+,45?,46?,47?,48?,50+,51-/m1/s1 Rumen "Cholesterols and derivatives" 1-tetracosanoyl-cholesterol -HMDB10383 LysoPC(16:1(9Z)) "Not Available" C24H48NO7P 493.316833 493.614 494.3241094 492.3095566 C04230 PHOSPHATIDYLCHOLINE InChI=1/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1 Rumen Lipids 1-(9Z-hexadecenoyl)-glycero-3-phosphocholine -HMDB10384 LysoPC(18:0) "Not Available" C26H54NO7P 523.363770 523.683 524.3710464 522.3564936 C04230 PHOSPHATIDYLCHOLINE InChI=1/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 Rumen Lipids 1-octadecanoyl-glycero-3-phosphocholine -HMDB10385 LysoPC(18:1(11Z)) "Not Available" C26H52NO7P 521.348145 521.667 522.3554214 520.3408686 C04230 PHOSPHATIDYLCHOLINE InChI=1/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h10-11,25,28H,5-9,12-24H2,1-4H3/b11-10-/t25-/m1/s1 Rumen Lipids 1-(11Z-octadecenoyl)-glycero-3-phosphocholine -HMDB10386 LysoPC(18:2(9Z,12Z)) "Not Available" C26H50NO7P 519.332520 519.651 520.3397964 518.3252436 C04230 PHOSPHATIDYLCHOLINE InChI=1/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1 Rumen Lipids 1-(9Z,12Z-octadecadienoyl)-glycero-3-phosphocholine -HMDB10395 LysoPC(20:4(5Z,8Z,11Z,14Z)) "Not Available" C28H50NO7P 543.332520 543.673 544.3397964 542.3252436 C04230 PHOSPHATIDYLCHOLINE InChI=1/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t27-/m1/s1 Rumen Lipids 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphocholine -HMDB12107 SM(d18:1/24:1(15Z)) "Not Available" C47H93N2O6P 812.677124 813.225 813.6844004 811.6698476 C00550 "Not Available" InChI=1/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b21-20-,40-38+/t45-,46+/m0/s1 Rumen Lipids 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium -HMDB12108 LysoPC(17:0) "Not Available" C25H52NO7P 509.348145 509.657 510.3554214 508.3408686 C04230 "Not Available" InChI=1/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/t24-/m1/s1 Rumen Lipids 1-margaroyl-glycero-3-phosphocholine -HMDB12275 Phenylethylamine 64-04-0 C8H11N 121.089149 121.180 122.0964254 120.0818726 C05332 PHENYLETHYLAMINE InChI=1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 Rumen "Not Available" 2-phenylethanamine -HMDB12326 L-Gulose 6027-89-0 C6H12O6 180.063385 180.156 181.0706614 179.0561086 C15923 CPD4FS-6 InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6u/m0/s1 Rumen "Carbohydrates and Carbohydrate conjugates" (3S,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol -HMDB13125 Hydroxypropionylcarnitine "Not Available" C10H19NO5 233.126328 233.262 234.1336044 232.1190516 "Not Available" "Not Available" InChI=1/C10H19NO5/c1-11(2,3)7-8(6-9(13)14)16-10(15)4-5-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1 Rumen "Not Available" "Not Available" -HMDB13126 Butenylcarnitine "Not Available" C11H19NO4 229.131409 229.273 230.1386854 228.1241326 "Not Available" "Not Available" InChI=1/C11H19NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h5-6,9H,7-8H2,1-4H3/b6-5+/t9-/m0/s1 Rumen "Not Available" "Not Available" -HMDB13127 Hydroxybutyrylcarnitine "Not Available" C11H21NO5 247.141968 247.288 248.1492444 246.1346916 "Not Available" "Not Available" InChI=1/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3/t8?,9-/m0/s1 Rumen "Not Available" "Not Available" -HMDB13128 Valerylcarnitine "Not Available" C12H23NO4 245.162704 245.315 246.1699804 244.1554276 "Not Available" "Not Available" InChI=1/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1 Rumen "Not Available" "Not Available" -HMDB13129 Glutaconylcarnitine "Not Available" C12H19NO6 273.121246 273.282 274.1285224 272.1139696 "Not Available" "Not Available" InChI=1/C12H19NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h4,6,9H,5,7-8H2,1-3H3,(H-,14,15,16,17)/b6-4+/t9-/m0/s1 Rumen "Not Available" "Not Available" -HMDB13133 Methylglutarylcarnitine "Not Available" C11H19NO6 261.121246 261.272 262.1285224 260.1139696 "Not Available" "Not Available" InChI=1/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/t7?,8-/m0/s1 Rumen "Not Available" "Not Available" -HMDB13161 2-Hexenoylcarnitine "Not Available" C13H23NO4 257.162720 257.326 258.1699964 256.1554436 "Not Available" "Not Available" InChI=1/C13H23NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h7-8,11H,5-6,9-10H2,1-4H3/b8-7+ Rumen "Not Available" "Not Available" -HMDB13328 Pimelylcarnitine "Not Available" C14H25NO6 303.168182 303.351 304.1754584 302.1609056 "Not Available" "Not Available" InChI=1/C14H25NO6/c1-15(2,3)11(9-10-13(18)19)21-14(20)8-6-4-5-7-12(16)17/h11H,4-10H2,1-3H3,(H-,16,17,18,19)/t11-/m0/s1 Rumen "Not Available" "Not Available" -HMDB13334 9,12-Hexadecadienoylcarnitine "Not Available" C23H41NO4 395.303558 395.576 396.3108344 394.2962816 "Not Available" "Not Available" InChI=1/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h7-8,10-11,21H,5-6,9,12-20H2,1-4H3/b8-7-,11-10-/t21-/m0/s1 Rumen "Not Available" "Not Available" -HMDB13462 SM(d18:0/14:1(9Z)(OH)) "Not Available" C37H73N2O7P 688.515564 688.958 689.5228404 687.5082876 C00550 "Not Available" InChI=1/C37H73N2O7P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(41)35(33-46-47(43,44)45-31-30-39(3,4)5)38-37(42)32-34(40)28-26-24-22-20-15-13-11-9-7-2/h13,15,27,29,34-36,40-41H,6-12,14,16-26,28,30-33H2,1-5H3,(H-,38,42,43,44)/b15-13-,29-27+/t34?,35-,36+/m0/s1 Rumen Lipids "Not Available" -HMDB13463 SM(d18:0/16:1(9Z)(OH)) "Not Available" C39H77N2O7P 716.546814 717.012 717.5540904 715.5395376 C00550 "Not Available" InChI=1/C39H77N2O7P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(43)37(35-48-49(45,46)47-33-32-41(3,4)5)40-39(44)34-36(42)30-28-26-24-22-20-17-15-13-11-9-7-2/h17,20,29,31,36-38,42-43H,6-16,18-19,21-28,30,32-35H2,1-5H3,(H-,40,44,45,46)/b20-17-,31-29+/t36?,37-,38+/m0/s1 Rumen Lipids "Not Available" -HMDB13464 SM(d18:0/16:1(9Z)) "Not Available" C39H79N2O6P 702.567566 703.028 703.5748424 701.5602896 C00550 "Not Available" InChI=1/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,37-38,42H,6-16,18,20-36H2,1-5H3,(H-,40,43,44,45)/b19-17-/t37-,38+/m0/s1 Rumen Lipids "Not Available" -HMDB13465 SM(d18:0/20:2(11Z,14Z)) "Not Available" C43H83N2O6P 754.598877 755.103 755.6061534 753.5916006 C00550 "Not Available" InChI=1/C43H83N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,34,36,41-42,46H,6-13,15,17-19,22-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b16-14-,21-20-,36-34+/t41-,42+/m0/s1 Rumen Lipids "Not Available" -HMDB13466 SM(d18:0/22:1(13Z)(OH)) "Not Available" C45H89N2O7P 800.640747 801.171 801.6480234 799.6334706 C00550 "Not Available" InChI=1/C45H89N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-42(48)40-45(50)46-43(41-54-55(51,52)53-39-38-47(3,4)5)44(49)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h20-21,35,37,42-44,48-49H,6-19,22-34,36,38-41H2,1-5H3,(H-,46,50,51,52)/b21-20-,37-35+/t42?,43-,44+/m0/s1 Rumen Lipids "Not Available" -HMDB13467 SM(d18:0/22:2(13Z,16Z)(OH)) "Not Available" C45H87N2O7P 798.625061 799.155 799.6323374 797.6177846 C00550 "Not Available" InChI=1/C45H87N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-42(48)40-45(50)46-43(41-54-55(51,52)53-39-38-47(3,4)5)44(49)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16,20-21,35,37,42-44,48-49H,6-13,15,17-19,22-34,36,38-41H2,1-5H3,(H-,46,50,51,52)/b16-14-,21-20-,37-35+/t42?,43-,44+/m0/s1 Rumen Lipids "Not Available" -HMDB13468 SM(d18:0/22:3(10Z,13Z,16Z)) "Not Available" C45H85N2O6P 780.614502 781.140 781.6217784 779.6072256 C00550 "Not Available" InChI=1/C45H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,36,38,43-44,48H,6-13,15,17-19,22,25-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b16-14-,21-20-,24-23-,38-36+/t43-,44+/m0/s1 Rumen Lipids "Not Available" -HMDB13469 SM(d18:0/24:1(15Z)(OH)) "Not Available" C47H93N2O7P 828.672058 829.224 829.6793344 827.6647816 C00550 "Not Available" InChI=1/C47H93N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-44(50)42-47(52)48-45(43-56-57(53,54)55-41-40-49(3,4)5)46(51)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h20-21,37,39,44-46,50-51H,6-19,22-36,38,40-43H2,1-5H3,(H-,48,52,53,54)/b21-20-,39-37+/t44?,45-,46+/m0/s1 Rumen Lipids "Not Available"