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CHEBI:231164 - 7-Methyl-cholic acid

ChEBI IDCHEBI:231164
ChEBI Name7-Methyl-cholic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H42O5
Net Charge0
Average Mass422.606
Monoisotopic Mass422.30322
SMILESCC(CCC(=O)O)C1CCC2C3C(CC(O)C12C)C1(C)CCC(O)CC1CC3(C)O
InChIInChI=1S/C25H42O5/c1-14(5-8-21(28)29)17-6-7-18-22-19(12-20(27)25(17,18)4)23(2)10-9-16(26)11-15(23)13-24(22,3)30/h14-20,22,26-27,30H,5-13H2,1-4H3,(H,28,29)
InChIKeyYSLVYCWXAPPBIQ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
7-Methyl-cholic acid (CHEBI:231164) is a bile acid (CHEBI:3098)
IUPAC Name 
4-(3,7,12-trihydroxy-7,10,13-trimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
Manual XrefsDatabases
14855203ChemSpider
HMDB0244296HMDB