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CHEBI:79877 - Apocholic acid

ChEBI IDCHEBI:79877
ChEBI NameApocholic acid
Stars
Last Modified16 July 2015
DownloadsMolfile
FormulaC24H38O4
Net Charge0
Average Mass390.564
Monoisotopic Mass390.27701
SMILES[H][C@]12CCC3=C4CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1
InChIKeyXWJTYEGVQBFZHI-IMPNNSMHSA-N
ChEBI Ontology
Outgoing Relation(s)
Apocholic acid (CHEBI:79877) is a cholanoid (CHEBI:36078)
Synonyms  Source
3alpha,12alpha-Dihydroxy-5beta-chol-8(14)-en-24-oic acidKEGG COMPOUND
(4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidChEBI
(4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acidChEBI
Manual XrefsDatabases
C15375KEGG COMPOUND
Registry NumbersSources
CAS:641-81-6KEGG COMPOUND