EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:197134 - 3,12-Dioxo-5beta-chol-7-en-24-oic Acid

ChEBI IDCHEBI:197134
ChEBI Name3,12-Dioxo-5beta-chol-7-en-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34O4
Net Charge0
Average Mass386.532
Monoisotopic Mass386.24571
SMILES[H][C@]12CC=C3[C@]([H])(CC(=O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)O)[C@@]1(C)CCC(=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/h6,14-15,18-20H,4-5,7-13H2,1-3H3,(H,27,28)/t14-,15-,18-,19+,20+,23+,24-/m1/s1
InChIKeyMHTWSZMOLSUPEI-QPHXPZGSSA-N
Species of MetaboliteComponentSourceComments
Cannabis sativa (ncbitaxon:3483) inflorescence (BTO:0000628) MetaboLights (MTBLS6032) Strain: Cannabis sativa var. DMG265
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3,12-Dioxo-5beta-chol-7-en-24-oic Acid (CHEBI:197134) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(5R,9R,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,9,11,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
LMST04010360LIPID MAPS
4447193ChemSpider