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CHEBI:16074 - 5β-cholestan-3-one

ChEBI IDCHEBI:16074
ChEBI Name5β-cholestan-3-one
Stars
ASCII Name5beta-cholestan-3-one
DefinitionA 3-oxo-5β-steroid that is 5β-cholestane substituted by an oxo group at position 3.
Secondary ChEBI IDsCHEBI:2146, CHEBI:12177, CHEBI:20665
Last Modified22 January 2021
DownloadsMolfile
FormulaC27H46O
Net Charge0
Average Mass386.664
Monoisotopic Mass386.35487
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyPESKGJQREUXSRR-JDIFZLMISA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (15246959)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
5β-cholestan-3-one (CHEBI:16074) has parent hydride 5β-cholestane (CHEBI:35517)
5β-cholestan-3-one (CHEBI:16074) has role human metabolite (CHEBI:77746)
5β-cholestan-3-one (CHEBI:16074) is a 3-oxo-5β-steroid (CHEBI:1624)
5β-cholestan-3-one (CHEBI:16074) is a 3-oxocholestane (CHEBI:167166)
IUPAC Name 
5β-cholestan-3-one
Synonyms  Source
5beta-Cholestan-3-oneKEGG COMPOUND
Coprostan-3-oneKEGG COMPOUND
5beta-cholestan-3-oneChEBI
UniProt Name  Source
5β-cholestan-3-oneUniProt
Manual XrefsDatabases
C03091KEGG COMPOUND
C03091KEGG COMPOUND
LMST01010205LIPID MAPS
HMDB0059604HMDB
CPD-1082MetaCyc
Registry NumbersSources
Reaxys:3214762Reaxys
CAS:601-53-6KEGG COMPOUND
Citations