Mercurial > repos > workflow4metabolomics > kmd_hmdb_data_plot

comparison test-data/get_data_tol_0.01.tsv @ 0:59c8bad5f6bc draft default tip

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planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics/blob/master/tools/kmd_hmdb_data_plot/ commit 7fa454b6a4268b89fe18043e8dd10f30a7b4c7ca
author workflow4metabolomics
date Tue, 29 Aug 2023 09:45:16 +0000
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-1:000000000000 0:59c8bad5f6bc
1 database metabolite_name chemical_formula hmdb_id inchikey compound_id adduct kendricks_mass kendricks_mass_defect monisotopic_molecular_weight nominal_mass polarity annotation_id
2 hmdb 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone-O-sulphate-O-methyl C12H14O7S HMDB0060031 FXGBBWWEXQWRKV-UHFFFAOYSA-N 193796 M+H 302.715 0.28509 303.053 303.0 positive 3982213
3 hmdb Quercetin C15H10O7 HMDB0005794 REFJWTPEDVJJIY-UHFFFAOYSA-N 40965 M+H 302.712 0.288457 303.05 303.0 positive 4379351
4 hmdb 8-Chloroinosine C10H11ClN4O5 HMDB0247428 ROPMUQKCJYNROP-UHFFFAOYSA-N 130732 M+H 302.711 0.289311 303.049 303.0 positive 4548699
5 hmdb 5-((p-Hydroxybenzylidene)amino)-3-methylisothiazolo(5,4-d)pyrimidine-4,6(5H,7H)-dione C13H10N4O3S HMDB0253558 ALZDMJPUQGYCAX-UHFFFAOYSA-N 68215 M+H 302.716 0.283753 303.055 303.0 positive 4993233
6 hmdb 2',4',5,7,8-Pentahydroxyisoflavone C15H10O7 HMDB0033264 LOLNVJIGYUJCIY-UHFFFAOYSA-N 101970 M+H 302.712 0.288457 303.05 303.0 positive 5292330
7 hmdb 2-(2-Nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide C8H7F5N4O3 HMDB0251710 JGGDSDPOPRWSCX-UHFFFAOYSA-N 9228 M+H 302.713 0.28728 303.051 303.0 positive 7593628
8 hmdb 5,6,7,3',4'-Pentahydroxyisoflavone C15H10O7 HMDB0041687 BIDDAFIPYBBDES-UHFFFAOYSA-N 134953 M+H 302.712 0.288457 303.05 303.0 positive 8100148
9 hmdb Morin C15H10O7 HMDB0030796 YXOLAZRVSSWPPT-UHFFFAOYSA-N 141800 M+H 302.712 0.288457 303.05 303.0 positive 8184605
10 hmdb Tricetin C15H10O7 HMDB0029620 ARSRJFRKVXALTF-UHFFFAOYSA-N 181210 M+H 302.712 0.288457 303.05 303.0 positive 8412749
11 hmdb 9-(2,6-Dioxo-3H-purin-9-yl)-3H-purine-2,6-dione C10H6N8O4 HMDB0257773 LLFQXBCTHVBLEI-UHFFFAOYSA-N 108799 M+H 302.72 0.279918 303.058 303.0 positive 8782069
12 hmdb 6-Hydroxyluteolin C15H10O7 HMDB0036632 VYAKIUWQLHRZGK-UHFFFAOYSA-N 74622 M+H 302.712 0.288457 303.05 303.0 positive 9521790
13 hmdb Pollenin A C15H10O7 HMDB0303704 ZDOTZEDNGNPOEW-UHFFFAOYSA-N 3105 M+H 302.712 0.288457 303.05 303.0 positive 9722226
14 hmdb 5,7,8,3',4'-Pentahydroxyisoflavone C15H10O7 HMDB0041689 USQGZNXXBDCNQF-UHFFFAOYSA-N 15604 M+H 302.712 0.288457 303.05 303.0 positive 9958013
15 hmdb {2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid C12H14O7S HMDB0127769 FYRRHCSCZYSADR-UHFFFAOYSA-N 51990 M+H 302.715 0.285089 303.053 303.0 positive 10166087