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CHEBI:166719 - 5alpha-Cholanic acid-3,6-dione

ChEBI IDCHEBI:166719
ChEBI Name5alpha-Cholanic acid-3,6-dione
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SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O4
Net Charge0
Average Mass388.548
Monoisotopic Mass388.26136
SMILES[H][C@@]12CC(=O)[C@@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)O
InChIInChI=1S/C24H36O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14,16-20H,4-13H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,20-,23-,24-/m1/s1
InChIKeyAWINBLVINXVKTE-DLKBGQMWSA-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)
5alpha-Cholanic acid-3,6-dione (CHEBI:166719) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-dioxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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