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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:24 UTC
Update Date2022-03-07 02:53:34 UTC
HMDB IDHMDB0033040
Secondary Accession Numbers
  • HMDB33040
Metabolite Identification
Common NamePropyl 1-(propylthio)propyl disulfide
DescriptionPropyl 1-(propylthio)propyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Propyl 1-(propylthio)propyl disulfide has been detected, but not quantified in, several different foods, such as green onion, garden onion (var.), onion-family vegetables, red onion, and welsh onions (Allium fistulosum). This could make propyl 1-(propylthio)propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Propyl 1-(propylthio)propyl disulfide.
Structure
Thumb
Synonyms
ValueSource
Propyl 1-(propylthio)propyl disulphideGenerator
6-Ethyl-4,5,7-trithiadecaneHMDB
1-(Propyldisulphanyl)-1-(propylsulphanyl)propaneGenerator
Chemical FormulaC9H20S3
Average Molecular Weight224.45
Monoisotopic Molecular Weight224.07271271
IUPAC Name1-(propyldisulfanyl)-1-(propylsulfanyl)propane
Traditional Name1-(propyldisulfanyl)-1-(propylsulfanyl)propane
CAS Registry Number126876-27-5
SMILES
CCCSSC(CC)SCCC
InChI Identifier
InChI=1S/C9H20S3/c1-4-7-10-9(6-3)12-11-8-5-2/h9H,4-8H2,1-3H3
InChI KeyNPIXBDUKSDQMKL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassDialkyldisulfides
Direct ParentDialkyldisulfides
Alternative Parents
Substituents
  • Dialkyldisulfide
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011033
KNApSAcK IDC00056775
Chemspider ID460905
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528859
PDB IDNot Available
ChEBI ID174149
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1631361
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .