EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:187250 - 3alpha-Hydroxy-12-oxo-5beta-chola-7,9(11)-dien-24-oic Acid

ChEBI IDCHEBI:187250
ChEBI Name3alpha-Hydroxy-12-oxo-5beta-chola-7,9(11)-dien-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34O4
Net Charge0
Average Mass386.532
Monoisotopic Mass386.24571
SMILES[H][C@]12CC=C3C(=CC(=O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)O)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h6,13-16,18-19,25H,4-5,7-12H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,19+,23+,24-/m1/s1
InChIKeyZBOSYSDRXVXLAH-YLDMDQPTSA-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)
3alpha-Hydroxy-12-oxo-5beta-chola-7,9(11)-dien-24-oic Acid (CHEBI:187250) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3R,5R,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
LMST04010384LIPID MAPS
4447216ChemSpider