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CHEBI:166701 - 1,7-Dioxo-5beta-chol-2-en-24-oic acid

ChEBI IDCHEBI:166701
ChEBI Name1,7-Dioxo-5beta-chol-2-en-24-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34O4
Net Charge0
Average Mass386.532
Monoisotopic Mass386.24571
SMILES[H][C@@]12CC=CC(=O)[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])C(=O)C2
InChIInChI=1S/C24H34O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(11-12-23(16,17)2)24(3)15(13-19(22)25)5-4-6-20(24)26/h4,6,14-18,22H,5,7-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,22+,23-,24+/m1/s1
InChIKeyWTQLNJZNUFNEMV-DZCIQFTJSA-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)
1,7-Dioxo-5beta-chol-2-en-24-oic acid (CHEBI:166701) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-1,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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