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CHEBI:181902 - (23S)-3alpha,12alpha,23-Trihydroxy-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:181902
ChEBI Name(23S)-3alpha,12alpha,23-Trihydroxy-5beta-cholan-24-oic Acid
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SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O5
Net Charge0
Average Mass408.579
Monoisotopic Mass408.28757
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)C[C@H](O)C(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C24H40O5/c1-13(10-20(26)22(28)29)17-6-7-18-16-5-4-14-11-15(25)8-9-23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16+,17-,18+,19+,20+,21+,23+,24-/m1/s1
InChIKeyJVQJVQQIJKFTBS-PUCCHJFJSA-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)
(23S)-3alpha,12alpha,23-Trihydroxy-5beta-cholan-24-oic Acid (CHEBI:181902) is a bile acid (CHEBI:3098)
IUPAC Name 
(2S,4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid
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