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CHEBI:180957 - 3a-Hydroxycholanoic acid

ChEBI IDCHEBI:180957
ChEBI Name3a-Hydroxycholanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O3
Net Charge0
Average Mass376.581
Monoisotopic Mass376.29775
SMILES[H][C@@]12CCC3C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)O
InChIInChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKeySMEROWZSTRWXGI-YPLGJCPNSA-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)
3a-Hydroxycholanoic acid (CHEBI:180957) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
CPD-7235MetaCyc
9914991ChemSpider
HMDB0000761HMDB
C03990KEGG COMPOUND