EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:186602 - 3alpha,12beta-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:186602
ChEBI Name3alpha,12beta-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O5
Net Charge0
Average Mass406.563
Monoisotopic Mass406.27192
SMILES[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]4(C)[C@H](O)C(=O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C24H38O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20,22,25,29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,20-,22-,23+,24-/m1/s1
InChIKeyDBKCKIVBUXCUCX-BOUFHLEDSA-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,12beta-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid (CHEBI:186602) is a cholanoid (CHEBI:36078)
IUPAC Name 
(4R)-4-[(3R,5R,8S,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
217949ChemSpider
LMST04010188LIPID MAPS