CHEBI:16074 - 5β-cholestan-3-one

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 5β-cholestan-3-one
ChEBI ID CHEBI:16074
ChEBI ASCII Name 5beta-cholestan-3-one
Definition A 3-oxo-5β-steroid that is 5β-cholestane substituted by an oxo group at position 3.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:20665, CHEBI:2146, CHEBI:12177
Supplier Information
Download Molfile XML SDF
Formula C27H46O
Net Charge 0
Average Mass 386.65354
Monoisotopic Mass 386.35487
InChI InChI=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
InChIKey PESKGJQREUXSRR-JDIFZLMISA-N
SMILES [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CCC(=O)C2
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: PubMed
Roles Classification
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
5beta-Cholestan-3-one KEGG COMPOUND
5beta-cholestan-3-one ChEBI
5β-cholestan-3-one UniProt
Coprostan-3-one KEGG COMPOUND
Manual Xrefs Databases
C03091 KEGG COMPOUND
CPD-1082 MetaCyc
HMDB0059604 HMDB
LMST01010205 LIPID MAPS
View more database links
Registry Numbers Types Sources
3214762 Reaxys Registry Number Reaxys
601-53-6 CAS Registry Number KEGG COMPOUND
Citations Waiting for Citations Types Sources
11893405 PubMed citation Europe PMC
15246959 PubMed citation Europe PMC
4381999 PubMed citation Europe PMC
5891968 PubMed citation Europe PMC
Last Modified
22 January 2021