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CHEBI:187009 - 3alpha,12alpha-Dihydroxy-15-oxo-5beta,14beta-cholan-24-oic Acid

ChEBI IDCHEBI:187009
ChEBI Name3alpha,12alpha-Dihydroxy-15-oxo-5beta,14beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O5
Net Charge0
Average Mass406.563
Monoisotopic Mass406.27192
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@]3([H])C(=O)C[C@]4([H])[C@H](C)CCC(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C24H38O5/c1-13(4-7-21(28)29)17-11-19(26)22-16-6-5-14-10-15(25)8-9-23(14,2)18(16)12-20(27)24(17,22)3/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17-,18+,20+,22+,23+,24+/m1/s1
InChIKeyZWJKADHYMMKURY-DGXPQWCKSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
3alpha,12alpha-Dihydroxy-15-oxo-5beta,14beta-cholan-24-oic Acid (CHEBI:187009) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14R,17R)-3,12-dihydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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