EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:187426 - 12alpha-Hydroxy-7-oxo-5alpha-cholan-24-oic Acid

ChEBI IDCHEBI:187426
ChEBI Name12alpha-Hydroxy-7-oxo-5alpha-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O4
Net Charge0
Average Mass390.564
Monoisotopic Mass390.27701
SMILES[H][C@]12CCCC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])C(=O)C2
InChIInChI=1S/C24H38O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-18,20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
InChIKeyJRNKMLBWEKPKCU-GBRGSWSWSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
12alpha-Hydroxy-7-oxo-5alpha-cholan-24-oic Acid (CHEBI:187426) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-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
LMST04010171LIPID MAPS
4447029ChemSpider