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CHEBI:181333 - Methyl 3,6-dioxo-5beta-cholan-24-oate

ChEBI IDCHEBI:181333
ChEBI NameMethyl 3,6-dioxo-5beta-cholan-24-oate
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SubmitterMetaboLights
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FormulaC25H38O4
Net Charge0
Average Mass402.575
Monoisotopic Mass402.27701
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)OC
InChIInChI=1S/C25H38O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15,17-21H,5-14H2,1-4H3/t15-,17+,18-,19+,20+,21+,24-,25-/m1/s1
InChIKeyDSADZYPPAGRNLW-XCVUNFFJSA-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)
Methyl 3,6-dioxo-5beta-cholan-24-oate (CHEBI:181333) is a bile acid (CHEBI:3098)
IUPAC Name 
methyl (4R)-4-[(5R,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]pentanoate
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