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CHEBI:173171 - 3-keto Petromyzonol

ChEBI IDCHEBI:173171
ChEBI Name3-keto Petromyzonol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O4
Net Charge0
Average Mass392.580
Monoisotopic Mass392.29266
SMILES[H][C@@]12C(O)CC3CC(=O)CC[C@]3(C)C1CC(O)[C@]1(C)C(C(C)CCCO)CCC21
InChIInChI=1S/C24H40O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-15,17-22,25,27-28H,4-13H2,1-3H3/t14?,15?,17?,18?,19?,20?,21?,22-,23-,24+/m0/s1
InChIKeyWKLORKLFLMTHHY-RJQVRNMUSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) feces (BTO:0000440) MetaboLights (MTBLS2721)
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-keto Petromyzonol (CHEBI:173171) is a bile acid (CHEBI:3098)
IUPAC Name 
(8R,10S,13R)-7,12-dihydroxy-17-(5-hydroxypentan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Manual XrefsDatabases
23975950ChemSpider