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CHEBI:187057 - 3alpha,7alpha,12alpha-Trihydroxy-24-methyl-5beta-Cholestan-26-oic acid

ChEBI IDCHEBI:187057
ChEBI Name3alpha,7alpha,12alpha-Trihydroxy-24-methyl-5beta-Cholestan-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H48O5
Net Charge0
Average Mass464.687
Monoisotopic Mass464.35017
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(C)C(C)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C28H48O5/c1-15(17(3)26(32)33)6-7-16(2)20-8-9-21-25-22(14-24(31)28(20,21)5)27(4)11-10-19(29)12-18(27)13-23(25)30/h15-25,29-31H,6-14H2,1-5H3,(H,32,33)/t15?,16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyKNFSIJCTWSWAOV-BIZJTFIWSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3alpha,7alpha,12alpha-Trihydroxy-24-methyl-5beta-Cholestan-26-oic acid (CHEBI:187057) is a bile acid (CHEBI:3098)
IUPAC Name 
(6R)-2,3-dimethyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
Manual XrefsDatabases
LMST04040002LIPID MAPS
4447384ChemSpider