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CHEBI:166708 - 3,7-Diketocholanic acid

ChEBI IDCHEBI:166708
ChEBI Name3,7-Diketocholanic acid
Stars
Last Modified13 March 2023
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O4
Net Charge0
Average Mass388.548
Monoisotopic Mass388.26136
SMILES[H][C@@]12CC(=O)CC[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/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-19,22H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17-,18+,19+,22+,23+,24-/m1/s1
InChIKeyIOOKJGQHLHXYEF-FFFIEFPASA-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)
3,7-Diketocholanic acid (CHEBI:166708) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Synonym  Source
3,7-diketo-5beta-cholan-24-oic acidChEBI
Manual XrefsDatabases
2339738ChemSpider
LMST04010136LIPID MAPS
Registry NumbersSources
CAS:859-97-2ChemIDplus