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CHEBI:178708 - 3,11-Dioxo-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:178708
ChEBI Name3,11-Dioxo-5beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O4
Net Charge0
Average Mass388.548
Monoisotopic Mass388.26136
SMILES[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2
InChIInChI=1S/C24H36O4/c1-14(4-9-21(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)22(17)20(26)13-24(18,19)3/h14-15,17-19,22H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,22-,23+,24-/m1/s1
InChIKeySWQLMNAURFIKGL-XMIYWWMASA-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)
3,11-Dioxo-5beta-cholan-24-oic Acid (CHEBI:178708) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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