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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:04:23 UTC
Update Date2023-02-21 17:28:40 UTC
HMDB IDHMDB0041391
Secondary Accession Numbers
  • HMDB41391
Metabolite Identification
Common Name(E)-Methyl 1-propenyl disulfide
Description(E)-Methyl 1-propenyl disulfide, also known as (1Z)-1-(methyldisulphanyl)prop-1-ene, belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl) (E)-Methyl 1-propenyl disulfide has been detected, but not quantified in, several different foods, such as garden onion (var.), garden onions (Allium cepa), red onion, onion-family vegetables, and green onion. This could make (e)-methyl 1-propenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-Methyl 1-propenyl disulfide.
Structure
Data?1677000520
Synonyms
ValueSource
(e)-Methyl 1-propenyl disulphideGenerator
(1Z)-1-(Methyldisulphanyl)prop-1-eneHMDB
(Z)-Methyl 1-propenyl disulphideHMDB
Chemical FormulaC4H8S2
Average Molecular Weight120.236
Monoisotopic Molecular Weight120.006741636
IUPAC Name(1Z)-1-(methyldisulfanyl)prop-1-ene
Traditional Name(1Z)-1-(methyldisulfanyl)prop-1-ene
CAS Registry Number23838-19-9
SMILES
CSS\C=C/C
InChI Identifier
InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3-
InChI KeyFUDUFCLRGSEHAJ-ARJAWSKDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassNot Available
Direct ParentOrganic disulfides
Alternative Parents
Substituents
  • Organic disulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point140.12 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility556.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.020 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB021326
KNApSAcK IDNot Available
Chemspider ID4828837
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6164465
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1630901
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.. .