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CHEBI:201956 - 3-Dimethoxy-7-ketocholanic acid

ChEBI IDCHEBI:201956
ChEBI Name3-Dimethoxy-7-ketocholanic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H42O5
Net Charge0
Average Mass434.617
Monoisotopic Mass434.30322
SMILESCOC1(OC)CC[C@@]2(C)C(CC(=O)C3C2CC[C@@]2(C)C3CCC2[C@H](C)CCC(=O)O)C1
InChIInChI=1S/C26H42O5/c1-16(6-9-22(28)29)18-7-8-19-23-20(10-11-25(18,19)3)24(2)12-13-26(30-4,31-5)15-17(24)14-21(23)27/h16-20,23H,6-15H2,1-5H3,(H,28,29)/t16-,17?,18?,19?,20?,23?,24+,25-/m1/s1
InChIKeyMNGASGFOKSKGQQ-MDRFGTDSSA-N
Species of MetaboliteComponentSourceComments
Psychrobacterspecies (ncbitaxon:56811) - PubMed (19557363)
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-Dimethoxy-7-ketocholanic acid (CHEBI:201956) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(10S,13R)-3,3-dimethoxy-10,13-dimethyl-7-oxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
78445500ChemSpider