4-heptanone (CHEBI:89484)

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ChEBI Name	4-heptanone

ChEBI ID	CHEBI:89484

Definition	A dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group.

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

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Formula

C7H14O

Net Charge

Average Mass

114.186

Monoisotopic Mass

114.10447

InChI

InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3

InChIKey

HCFAJYNVAYBARA-UHFFFAOYSA-N

SMILES

O=C(CCC)CCC

Metabolite of Species	Details
Rattus norvegicus (NCBI:txid10116)	See: PubMed
Homo sapiens (NCBI:txid9606)	Found in faeces (UBERON:0001988). See: PubMed
Homo sapiens (NCBI:txid9606)	Found in blood (UBERON:0000178). See: PubMed
Homo sapiens (NCBI:txid9606)	Found in urine (BTO:0001419). See: PubMed
Homo sapiens (NCBI:txid9606)	Found in saliva (UBERON:0001836). See: PubMed

Roles Classification
Biological Role(s):	human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans. human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus).

Application(s):	biomarker A substance used as an indicator of a biological state.

ChEBI Ontology
Outgoing	4-heptanone (CHEBI:89484) has parent hydride heptane (CHEBI:43098) 4-heptanone (CHEBI:89484) has role biomarker (CHEBI:59163) 4-heptanone (CHEBI:89484) has role human urinary metabolite (CHEBI:84087) 4-heptanone (CHEBI:89484) has role human xenobiotic metabolite (CHEBI:76967) 4-heptanone (CHEBI:89484) has role rat metabolite (CHEBI:86264) 4-heptanone (CHEBI:89484) is a dialkyl ketone (CHEBI:18044)

IUPAC Name

heptan-4-one

Last Modified

03 November 2017