3-hexanone (CHEBI:89891)

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ChEBI Name	3-hexanone

ChEBI ID	CHEBI:89891

Definition	A dialkyl ketone that is hexane in which the two methylene protons at position 3 have been replaced by an oxo group.

Stars	This entity has been manually annotated by the ChEBI Team.

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Formula

C6H12O

Net Charge

Average Mass

100.159

Monoisotopic Mass

100.08882

InChI

InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3

InChIKey

PFCHFHIRKBAQGU-UHFFFAOYSA-N

SMILES

O=C(CCC)CC

Metabolite of Species	Details
Cytinus visseri (IPNI:60445997-2)	See: PubMed
Burkholderia ambifaria (NCBI:txid152480)	See: PubMed
Nodulisporium sp. (NCBI:txid1897413)	See: PubMed
Pseudomonas putida (NCBI:txid303)	See: PubMed
Homo sapiens (NCBI:txid9606)	Found in urine (BTO:0001419). See: PubMed
Homo sapiens (NCBI:txid9606)	Found in faeces (UBERON:0001988). See: PubMed

Roles Classification
Biological Role(s):	human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. insect attractant A chemical that attracts insects. plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. bacterial xenobiotic metabolite Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.

ChEBI Ontology
Outgoing	3-hexanone (CHEBI:89891) has parent hydride hexane (CHEBI:29021) 3-hexanone (CHEBI:89891) has role bacterial xenobiotic metabolite (CHEBI:76976) 3-hexanone (CHEBI:89891) has role human urinary metabolite (CHEBI:84087) 3-hexanone (CHEBI:89891) has role human xenobiotic metabolite (CHEBI:76967) 3-hexanone (CHEBI:89891) has role insect attractant (CHEBI:24850) 3-hexanone (CHEBI:89891) has role plant metabolite (CHEBI:76924) 3-hexanone (CHEBI:89891) is a dialkyl ketone (CHEBI:18044)

IUPAC Name

hexan-3-one

Last Modified

03 November 2017