--- a/test-data/out01.tabular	Tue Jan 21 16:09:45 2020 -0500
+++ b/test-data/out01.tabular	Wed Nov 30 16:14:27 2022 +0000
@@ -1,8 +1,8 @@
 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
+HMDB0000008	104.047344118	105.054620518	103.040067718	"2-Hydroxybutyric acid"	C4H8O3	AFENDNXGAFYKQO-VKHMYHEASA-N
+HMDB0000011	104.047344122	105.054620522	103.040067722	"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
@@ -10,12 +10,12 @@
 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
+HMDB0000027	241.117489371	242.124765771	240.110212971	Tetrahydrobiopterin	C9H15N5O3	FNKQXYHWGSIFBK-RPDRRWSUSA-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
+HMDB0000038	239.101839307	240.109115707	238.094562907	Dihydrobiopterin	C9H13N5O3	FEMXZDUTFRTWPE-DZSWIPIPSA-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
@@ -27,7 +27,7 @@
 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
+HMDB0000062	162.113018383	163.120294783	161.105741983	L-Carnitine	C7H16NO3	PHIQHXFUZVPYII-ZCFIWIBFSA-O
 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
@@ -38,8 +38,8 @@
 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
+HMDB0000079	128.058577506	129.065853906	127.051301106	Dihydrothymine	C5H8N2O2	NBAKTGXDIBVZOO-VKHMYHEASA-N
+HMDB0000086	257.102824366	258.110100766	256.095547966	Glycerophosphocholine	C8H20NO6P	SUHOQUVVVLNYQR-MRVPVSSYSA-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
@@ -52,7 +52,7 @@
 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
+HMDB0000122	180.063388116	181.070664516	179.056111716	D-Glucose	C6H12O6	WQZGKKKJIJFFOK-VFUOTHLCSA-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
@@ -64,7 +64,7 @@
 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
+HMDB0000156	134.021523302	135.028799702	133.014246902	"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
@@ -72,7 +72,7 @@
 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
+HMDB0000169	180.063388116	181.070664516	179.056111716	D-Mannose	C6H12O6	WQZGKKKJIJFFOK-PQMKYFCFSA-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
@@ -85,7 +85,7 @@
 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
+HMDB0000201	204.123583069	205.130859469	203.116306669	L-Acetylcarnitine	C9H18NO4	RDHQFKQIGNGIED-MRVPVSSYSA-O
 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
@@ -126,7 +126,6 @@
 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
@@ -141,7 +140,7 @@
 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
+HMDB0000491	130.062994186	131.070270586	129.055717786	"3-Methyl-2-oxovaleric acid"	C6H10O3	JVQYSWDUAOAHFM-BYPYZUCNSA-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
@@ -167,7 +166,7 @@
 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
+HMDB0000646	150.05282343	151.06009983	149.04554703	L-Arabinose	C5H10O5	SRBFZHDQGSBBOR-KLVWXMOXSA-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
@@ -187,24 +186,22 @@
 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
+HMDB0000721	172.08479226	173.09206866	171.07751586	Glycylproline	C7H12N2O3	KZNQNBZMBZJQJO-YFKPBYRVSA-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
+HMDB0000742	135.035399227	136.042675627	134.028122827	Homocysteine	C4H9NO2S	FFFHZYDWPBMWHY-VKHMYHEASA-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
+HMDB0000751	150.052823422	151.060099822	149.045547022	L-Xylulose	C5H10O5	LQXVFWRQNMEDEE-LMVFSUKVSA-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
+HMDB0000824	218.138684548	219.145960948	217.131408148	Propionylcarnitine	C10H20NO4	UFAHZIUFPNSHSL-MRVPVSSYSA-O
 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
@@ -212,7 +209,7 @@
 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
+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
@@ -220,11 +217,11 @@
 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
+HMDB0000996	153.009578407	154.016854807	152.002302007	3-Sulfinoalanine	C3H7NO4S	ADVPTQAUNPRNPO-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
+HMDB0001067	304.090665483	305.097941883	303.083389083	"N-Acetylaspartylglutamic acid"	C11H16N2O8	OPVPGKGADVGKTG-BQBZGAKWSA-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
@@ -248,7 +245,7 @@
 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
+HMDB0001348	730.598875399	731.606151799	729.591598999	SM(d18:1/18:0)	C41H83N2O6P	LKQLRGMMMAHREN-YJFXYUILSA-N
 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
@@ -268,13 +265,13 @@
 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
+HMDB0001496	402.349780721	403.357057121	401.342504321	7alpha-Hydroxycholesterol	C27H46O2	OYXZMSRRJOYLLO-RVOWOUOISA-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
+HMDB0001644	150.05282343	151.06009983	149.04554703	D-Xylulose	C5H10O5	LQXVFWRQNMEDEE-MROZADKFSA-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
@@ -285,7 +282,7 @@
 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
+HMDB0001881	76.0524295	77.0597059	75.0451531	"Propylene glycol"	C3H8O2	DNIAPMSPPWPWGF-GSVOUGTGSA-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
@@ -294,7 +291,7 @@
 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
+HMDB0001959	231.158291548	232.165567948	230.151015148	gamma-Aminobutyryllysine	C10H21N3O3	OCBQYJFUZHJRIU-QMMMGPOBSA-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
@@ -303,11 +300,10 @@
 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
+HMDB0002031	146.069142196	147.076418596	145.061865796	"Ureidoisobutyric acid"	C5H10N2O3	PHENTZNALBMCQD-VKHMYHEASA-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
@@ -331,7 +327,7 @@
 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
+HMDB0002666	345.078637286	346.085913686	344.071360886	"Thiamine monophosphate"	C12H18N4O4PS	HZSAJDVWZRBGIF-UHFFFAOYSA-O
 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
@@ -339,7 +335,7 @@
 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
+HMDB0002917	152.068473494	153.075749894	151.061197094	D-Xylitol	C5H12O5	HEBKCHPVOIAQTA-SCDXWVJYSA-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
@@ -348,19 +344,18 @@
 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
+HMDB0003337	612.151961898	613.159238298	611.144685498	"Oxidized glutathione"	C20H32N6O12S2	YPZRWBKMTBYPTK-BJDJZHNGSA-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
+HMDB0003869	275.148120797	276.155397197	274.140844397	epsilon-(gamma-Glutamyl)lysine	C11H21N3O5	JPKNLFVGUZRHOB-YUMQZZPRSA-N
+HMDB0003876	320.23514489	321.24242129	319.22786849	15-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
@@ -382,16 +377,17 @@
 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
+HMDB0004666	378.277009704	379.284286104	377.269733304	MG(0:0/20:4(5Z,8Z,11Z,14Z)/0:0)	C23H38O4	RCRCTBLIHCHWDZ-DOFZRALJSA-N
+HMDB0004667	296.23514489	297.24242129	295.22786849	13-HODE	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
+HMDB0004670	296.23514489	297.24242129	295.22786849	"alpha-Dimorphecolic acid"	C18H32O3	NPDSHTNEKLQQIJ-UINYOVNOSA-N
+HMDB0004673	320.23514489	321.24242129	319.22786849	"11,12-Epoxyeicosatrienoic acid"	C20H32O3	DXOYQVHGIODESM-LZXKBWHHSA-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
+HMDB0004704	314.245709575	315.252985975	313.238433175	9,10-DHOME	C18H34O4	XEBKSQSGNGRGDW-GJWDQICYSA-N
+HMDB0004705	314.245709575	315.252985975	313.238433175	12,13-DHOME	C18H34O4	CQSLTKIXAJTQGA-BTDPBSJTSA-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
@@ -403,25 +399,23 @@
 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
+HMDB0006111	320.23514489	321.24242129	319.22786849	12-HETE	C20H32O3	ZNHVWPKMFKADKW-LQWMCKPYSA-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
+HMDB0006119	402.349780716	403.357057116	401.342504316	7beta-Hydroxycholesterol	C27H46O2	OYXZMSRRJOYLLO-KGZHIOMZSA-N
+HMDB0006478	86.073164942	87.080441342	85.065888542	Isovaleraldehyde	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
+HMDB0010169	702.567574782	703.574851182	701.560298382	SM(d18:1/16:0)	C39H79N2O6P	RWKUXQNLWDTSLO-GWQJGLRPSA-N
 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
+HMDB0010384	523.363789599	524.371065999	522.356513199	LysoPC(18:0/0:0)	C26H54NO7P	IHNKQIMGVNPMTC-RUZDIDTESA-N
+HMDB0010395	543.332489471	544.339765871	542.325213071	LysoPC(20:4(5Z,8Z,11Z,14Z)/0:0)	C28H50NO7P	LAXQYRRMGGEGOH-JXRLJXCWSA-N
+HMDB0010396	543.332489471	544.339765871	542.325213071	LysoPC(20:4(8Z,11Z,14Z,17Z)/0:0)	C28H50NO7P	GOMVPVRDBLLHQC-VEJNOCSESA-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
+HMDB0011697	814.692775785	815.700052185	813.685499385	SM(d18:1/24:0)	C47H95N2O6P	QEDPUVGSSDPBMD-XTAIVQBESA-N
+HMDB0011698	842.724075914	843.731352314	841.716799514	SM(d18:1/26:0)	C49H99N2O6P	VRAWSAPVSSLIRI-MVUJCARGSA-N
 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
@@ -429,7 +423,7 @@
 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
+HMDB0013122	507.368874977	508.376151377	506.361598577	LysoPC(P-18:0/0:0)	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
@@ -446,6 +440,6 @@
 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
+HMDB0015532	63.929146578	64.936422978	62.921870178	Zinc	Zn	PTFCDOFLOPIGGS-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