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CHEBI:170867 - 3a,7b,12a-Trihydroxyoxocholanyl-Glycine

ChEBI IDCHEBI:170867
ChEBI Name3a,7b,12a-Trihydroxyoxocholanyl-Glycine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H43NO6
Net Charge0
Average Mass465.631
Monoisotopic Mass465.30904
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)NCC(=O)O)[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20+,21+,24+,25+,26-/m1/s1
InChIKeyRFDAIACWWDREDC-IFZPJRIXSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
NIH-3T3 cell (BTO:0000944) MetaboLights (MTBLS78)
Hepa-RG cell (BTO:0005736) MetaboLights (MTBLS78)
HeLa cell;NIH-3T3 cell (BTO:0000944) MetaboLights (MTBLS78)
HeLa cell (BTO:0000567) MetaboLights (MTBLS78)
Mus musculus (ncbitaxon:10090) Hepa-RG cell (BTO:0005736) MetaboLights (MTBLS78) Strain: C57BL/6J [EFO:0000606]
ChEBI Ontology
Outgoing Relation(s)
3a,7b,12a-Trihydroxyoxocholanyl-Glycine (CHEBI:170867) is a bile acid glycine conjugate (CHEBI:36255)
IUPAC Name 
2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Manual XrefsDatabases
HMDB0000331HMDB
LMST05030007LIPID MAPS
24850145ChemSpider