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CHEBI:197071 - 3,12-Dioxo-5beta-chol-14-en-24-oic Acid

Default Structure
ChEBI IDCHEBI:197071
ChEBI Name3,12-Dioxo-5beta-chol-14-en-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34O4
Net Charge0
Average Mass386.532
Monoisotopic Mass386.24571
SMILES[H][C@]12CC[C@@]3([H])C4=CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]4(C)C(=O)C[C@]3([H])[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/h8,14-15,17-18,20H,4-7,9-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,20+,23+,24-/m1/s1
InChIKeyYRVLVRGBVUBNJV-BPCQACFLSA-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-14-en-24-oic Acid (CHEBI:197071) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(5R,8R,9S,10S,13R,17R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
4447136ChemSpider
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