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CHEBI:48834 - 7α,12α,26-trihydroxy-5β-cholestan-3-one

ChEBI IDCHEBI:48834
ChEBI Name7α,12α,26-trihydroxy-5β-cholestan-3-one
Stars
ASCII Name7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one
Last Modified26 April 2017
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC27H46O4
Net Charge0
Average Mass434.661
Monoisotopic Mass434.33961
SMILES[H][C@@]12CC(=O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCCC(C)CO)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-18,20-25,28,30-31H,5-15H2,1-4H3/t16?,17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyUCVRZTRGVBWBPR-SSGCBCEYSA-N
Roles Classification
Biological Role:
bile acid metabolite  Metabolites of bile acids, four-ringed steroid acids formed along the cholesterol degradation pathway.
ChEBI Ontology
Outgoing Relation(s)
7α,12α,26-trihydroxy-5β-cholestan-3-one (CHEBI:48834) has parent hydride 5β-cholestane (CHEBI:35517)
7α,12α,26-trihydroxy-5β-cholestan-3-one (CHEBI:48834) has role bile acid metabolite (CHEBI:48887)
7α,12α,26-trihydroxy-5β-cholestan-3-one (CHEBI:48834) is a 12α-hydroxy steroid (CHEBI:36846)
7α,12α,26-trihydroxy-5β-cholestan-3-one (CHEBI:48834) is a 26-hydroxy steroid (CHEBI:36852)
7α,12α,26-trihydroxy-5β-cholestan-3-one (CHEBI:48834) is a 3-oxo-5β-steroid (CHEBI:1624)
7α,12α,26-trihydroxy-5β-cholestan-3-one (CHEBI:48834) is a 7α-hydroxy steroid (CHEBI:36843)
IUPAC Name 
7α,12α,26-trihydroxy-5β-cholestan-3-one
Synonyms  Source
7,12,26-TohcoChemIDplus
5β-cholestan-7α,12α,26-triol-3-oneChEBI
Manual XrefsDatabases
LMST04030100LIPID MAPS
Registry NumbersSources
Beilstein:5624655Beilstein
CAS:78094-12-9ChemIDplus