CHEBI:166708 - 3,7-Diketocholanic acid

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ChEBI Name 3,7-Diketocholanic acid
ChEBI ID CHEBI:166708
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C24H36O4
Net Charge 0
Average Mass 388.548
Monoisotopic Mass 388.26136
InChI InChI=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
InChIKey IOOKJGQHLHXYEF-FFFIEFPASA-N
SMILES O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(CC(=O)CC4)[H])C)[H])C)[H])[H]
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 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 acid ChEBI
Manual Xrefs Databases
2339738 ChemSpider
LMST04010136 LIPID MAPS
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Registry Number Type Source
859-97-2 CAS Registry Number ChemIDplus
Last Modified
13 March 2023