EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:186618 - 12alpha-Hydroxy-5beta-chol-3-en-24-oic Acid

ChEBI IDCHEBI:186618
ChEBI Name12alpha-Hydroxy-5beta-chol-3-en-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O3
Net Charge0
Average Mass374.565
Monoisotopic Mass374.28210
SMILES[H][C@@]12CC[C@]3([H])C=CCC[C@]3(C)[C@@]1([H])C[C@H](O)[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)O
InChIInChI=1S/C24H38O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h4,6,15-21,25H,5,7-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKeyBKSILWCNOQPQDI-VSRDABHLSA-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-5beta-chol-3-en-24-oic Acid (CHEBI:186618) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
LMST04010213LIPID MAPS
4447063ChemSpider