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CHEBI:2288 - 7α,12α-dihydroxy-5β-cholestan-3-one

ChEBI IDCHEBI:2288
ChEBI Name7α,12α-dihydroxy-5β-cholestan-3-one
Stars
ASCII Name7alpha,12alpha-dihydroxy-5beta-cholestan-3-one
DefinitionA 3-oxo-5β-steroid that is 5β-cholestan-3-one bearing two additional hydroxy substituents at positions 7α and 12α.
Last Modified26 April 2017
DownloadsMolfile
FormulaC27H46O3
Net Charge0
Average Mass418.662
Monoisotopic Mass418.34470
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)C)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHHVQPBXBALLUDF-QORHGLQKSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Biological Roles:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
7α,12α-dihydroxy-5β-cholestan-3-one (CHEBI:2288) has parent hydride 5β-cholestane (CHEBI:35517)
7α,12α-dihydroxy-5β-cholestan-3-one (CHEBI:2288) has role human metabolite (CHEBI:77746)
7α,12α-dihydroxy-5β-cholestan-3-one (CHEBI:2288) has role mouse metabolite (CHEBI:75771)
7α,12α-dihydroxy-5β-cholestan-3-one (CHEBI:2288) is a 12α-hydroxy steroid (CHEBI:36846)
7α,12α-dihydroxy-5β-cholestan-3-one (CHEBI:2288) is a 3-oxo-5β-steroid (CHEBI:1624)
7α,12α-dihydroxy-5β-cholestan-3-one (CHEBI:2288) is a 7α-hydroxy steroid (CHEBI:36843)
IUPAC Name 
7α,12α-dihydroxy-5β-cholestan-3-one
Synonyms  Source
5beta-Cholesten-7alpha,12alpha-diol-3-oneKEGG COMPOUND
5β-cholestane-7α,12α-diol-3-oneMetaCyc
7alpha,12alpha-Dihydroxy-5beta-cholestan-3-oneKEGG COMPOUND
UniProt Name  Source
7α,12α-dihydroxy-5β-cholestan-3-oneUniProt
Manual XrefsDatabases
C05453KEGG COMPOUND
CPD-10503MetaCyc
HMDB0006887HMDB
LMST04030113LIPID MAPS
Registry NumbersSources
Reaxys:3163548Reaxys