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CHEBI:166716 - 3beta,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic acid

ChEBI IDCHEBI:166716
ChEBI Name3beta,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O5
Net Charge0
Average Mass406.563
Monoisotopic Mass406.27192
SMILES[H][C@@]12C[C@@H](O)CC[C@]1(C)[C@@]1([H])CC(=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/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,22+,23+,24-/m1/s1
InChIKeyMIHNUBCEFJLAGN-BENKZWDNSA-N
ChEBI Ontology
Outgoing Relation(s)
3beta,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic acid (CHEBI:166716) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4R)-4-[(3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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