EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:187627 - 3beta,12alpha-Dihydroxy-7-oxo-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:187627
ChEBI Name3beta,12alpha-Dihydroxy-7-oxo-5beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O5
Net Charge0
Average Mass406.563
Monoisotopic Mass406.27192
SMILES[H][C@]12CC(=O)[C@@]3([H])[C@]4([H])CC[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/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/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,20+,22+,23+,24-/m1/s1
InChIKeyRHCPKKNRWFXMAT-FLYGLDLKSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
3beta,12alpha-Dihydroxy-7-oxo-5beta-cholan-24-oic Acid (CHEBI:187627) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4R)-4-[(3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
LMST04010185LIPID MAPS
4447040ChemSpider