CHEBI:180249 - S-propyl hexanethioate

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ChEBI Name S-propyl hexanethioate
ChEBI ID CHEBI:180249
ChEBI ASCII Name S-propyl hexanethioate
Definition A thioester obtained by the formal condensation of the carboxy group of hexanoic acid with the thiol group of propane-1-thiol.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter MetaboLights
Supplier Information
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Formula C9H18OS
Net Charge 0
Average Mass 174.300
Monoisotopic Mass 174.10784
InChI InChI=1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
InChIKey XWEXGRZJPGGXCY-UHFFFAOYSA-N
SMILES CCCCCC(=O)SCCC
Metabolite of Species Details
Garcinia mangostana (NCBI:txid58228) See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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ChEBI Ontology
Outgoing S-propyl hexanethioate (CHEBI:180249) has functional parent hexanoic acid (CHEBI:30776)
S-propyl hexanethioate (CHEBI:180249) has functional parent propane-1-thiol (CHEBI:8473)
S-propyl hexanethioate (CHEBI:180249) has role plant metabolite (CHEBI:76924)
S-propyl hexanethioate (CHEBI:180249) is a thioester (CHEBI:51277)
IUPAC Name
S-propyl hexanethioate
Synonyms Sources
1-(propylsulfanyl)hexan-1-one HMDB
hexanethioic acid S-propyl ester ChEBI
Manual Xrefs Databases
469089 ChemSpider
HMDB0039466 HMDB
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Registry Number Type Source
2432-78-2 CAS Registry Number PubChem
Citation Waiting for Citations Type Source
30034986 PubMed citation Europe PMC
Last Modified
11 May 2023
General Comment
2023-05-11 Relevant articles: https://doi.org/10.1007/s00217-021-03772-4