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Record Information
Version3.6
Creation Date2012-09-11 21:38:51 UTC
Update Date2016-02-11 02:44:26 UTC
HMDB IDHMDB36491
Secondary Accession NumbersNone
Metabolite Identification
Common NameDi-2-propenyl sulfide
DescriptionDi-2-propenyl sulfide is found in animal foods. Di-2-propenyl sulfide is present in Allium species, Japanese horseradish (Wasabia japonica) and black mustard (Brassica nigra) powder and cooked beef. Di-2-propenyl sulfide is formed by hydrolysis decomposition of cabbage. Di-2-propenyl sulfide is a flavouring ingredient. Neutriceutical with anti-cancer properties.
Structure
Thumb
Synonyms
ValueSource
Allyl sulfideKegg
Allyl sulphideGenerator
Diallyl sulphideGenerator
3,3'-Thiobis-1-propene, 9ciHMDB
3-(Allylsulfanyl)-1-propeneHMDB
4-Thia-1,6-heptadieneHMDB
Allyl monosulfideHMDB
Dially monosulfideHMDB
Diallyl monosulfideHMDB
Diallyl thioetherHMDB
DiallylsulfideHMDB
FEMA 2042HMDB
Thioallyl etherHMDB
Chemical FormulaC6H10S
Average Molecular Weight114.209
Monoisotopic Molecular Weight114.05032101
IUPAC Name3-(prop-2-en-1-ylsulfanyl)prop-1-ene
Traditional Nameoil garlic
CAS Registry Number592-88-1
SMILES
C=CCSCC=C
InChI Identifier
InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
InChI KeyInChIKey=UBJVUCKUDDKUJF-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDialkylthioethers
Direct ParentDialkylthioethers
Alternative Parents
Substituents
  • Dialkylthioether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
Origin
  • Food
Biofunction
  • Nutrient
Application
  • Flavoring Agent
Cellular locations
  • Cytoplasm
  • Extracellular
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-85 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.26 mg/mLALOGPS
logP2.12ALOGPS
logP2.48ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.32 m3·mol-1ChemAxon
Polarizability13.62 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
MSMass Spectrum (Electron Ionization)splash10-00dm-9000000000-0c68c1a5c4edc15f7d94View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB015388
KNApSAcK IDC00001244
Chemspider ID11128
KEGG Compound IDC08370
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB36491
Metagene LinkHMDB36491
METLIN IDNot Available
PubChem Compound11617
PDB IDNot Available
ChEBI IDNot Available
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.