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CHEBI:166713 - 3alpha,7alpha,12beta-Trihydroxy-11-oxo-5beta-cholan-24-oic acid

ChEBI IDCHEBI:166713
ChEBI Name3alpha,7alpha,12beta-Trihydroxy-11-oxo-5beta-cholan-24-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O6
Net Charge0
Average Mass422.562
Monoisotopic Mass422.26684
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C(=O)[C@@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C24H38O6/c1-12(4-7-18(27)28)15-5-6-16-19-17(26)11-13-10-14(25)8-9-23(13,2)20(19)21(29)22(30)24(15,16)3/h12-17,19-20,22,25-26,30H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15-,16+,17-,19-,20-,22-,23+,24-/m1/s1
InChIKeyNFUGHCZEBXGBJM-MFPCWVPUSA-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)
3alpha,7alpha,12beta-Trihydroxy-11-oxo-5beta-cholan-24-oic acid (CHEBI:166713) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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