3-octanone (CHEBI:80946)

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ChEBI Name	3-octanone

ChEBI ID	CHEBI:80946

Definition	A dialkyl ketone that is octane in which the two methylene protons at position 3 have been replaced by an oxo group.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

C8H16O

Net Charge

Average Mass

128.212

Monoisotopic Mass

128.12012

InChI

InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3

InChIKey

RHLVCLIPMVJYKS-UHFFFAOYSA-N

SMILES

CCC(CCCCC)=O

Metabolite of Species	Details
Tuber liyuanum (NCBI:txid1255164)	See: PubMed
Schizonepeta (NCBI:txid135199)	See: PubMed
Marchantia polymorpha (NCBI:txid3197)	See: PubMed
Lathyrus sativus (NCBI:txid3860)	Found in seed (BTO:0001226). See: PubMed
Octavianina asterosperma (NCBI:txid388861)	See: PubMed
Flammulina velutipes (NCBI:txid38945)	See: PubMed
Pleurotus abalonus (NCBI:txid47962)	See: PubMed
Pleurotus ostreatus (NCBI:txid5322)	See: PubMed
Pleurotus eryngii (NCBI:txid5323)	See: PubMed
Carinostoma carinatum (NCBI:txid673238)	See: PubMed
Melanogaster broomeanus (NCBI:txid85974)	See: PubMed
Hymenogaster luteus var. luteus (NCBI:txid947188)	See: PubMed
Homo sapiens (NCBI:txid9606)	Found in saliva (UBERON:0001836). See: PubMed
Homo sapiens (NCBI:txid9606)	Found in faeces (UBERON:0001988). See: PubMed
Homo sapiens (NCBI:txid9606)	Found in urine (BTO:0001419). See: PubMed

Roles Classification
Biological Role(s):	human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. insect attractant A chemical that attracts insects. fungal metabolite Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds. plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. toxin Poisonous substance produced by a biological organism such as a microbe, animal or plant.

Application(s):	antifeedant A substance that prevents pests from feeding. biomarker A substance used as an indicator of a biological state.

ChEBI Ontology
Outgoing	3-octanone (CHEBI:80946) has parent hydride octane (CHEBI:17590) 3-octanone (CHEBI:80946) has role antifeedant (CHEBI:22583) 3-octanone (CHEBI:80946) has role biomarker (CHEBI:59163) 3-octanone (CHEBI:80946) has role fungal metabolite (CHEBI:76946) 3-octanone (CHEBI:80946) has role human urinary metabolite (CHEBI:84087) 3-octanone (CHEBI:80946) has role insect attractant (CHEBI:24850) 3-octanone (CHEBI:80946) has role plant metabolite (CHEBI:76924) 3-octanone (CHEBI:80946) has role toxin (CHEBI:27026) 3-octanone (CHEBI:80946) is a dialkyl ketone (CHEBI:18044)

IUPAC Name

octan-3-one

Last Modified

02 February 2023