EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:178713 - 3beta-Hydroxy-11-oxo-5beta-chol-8-en-24-oic Acid

ChEBI IDCHEBI:178713
ChEBI Name3beta-Hydroxy-11-oxo-5beta-chol-8-en-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O4
Net Charge0
Average Mass388.548
Monoisotopic Mass388.26136
SMILES[H][C@]12CCC3=C(C(=O)C[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/C24H36O4/c1-14(4-9-21(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)22(17)20(26)13-24(18,19)3/h14-16,18-19,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,18-,19+,23+,24-/m1/s1
InChIKeyBCIMSGFSMGEVGY-HZNDWIEOSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3beta-Hydroxy-11-oxo-5beta-chol-8-en-24-oic Acid (CHEBI:178713) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
4447221ChemSpider
LMST04010389LIPID MAPS