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CHEBI:179144 - 7b-Hydroxy-3-oxo-5b-cholan-24-oate

ChEBI IDCHEBI:179144
ChEBI Name7b-Hydroxy-3-oxo-5b-cholan-24-oate
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H40O4
Net Charge0
Average Mass404.591
Monoisotopic Mass404.29266
SMILES[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)OC)[C@]1([H])[C@@H](O)C2
InChIInChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-21,23,27H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,21+,23+,24+,25-/m1/s1
InChIKeyXHRLTYUHWGHDCJ-JFRFJXPMSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
7b-Hydroxy-3-oxo-5b-cholan-24-oate (CHEBI:179144) is a bile acid (CHEBI:3098)
IUPAC Name 
methyl (4R)-4-[(5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
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