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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 21:38:51 UTC
Update Date2019-07-23 06:21:24 UTC
HMDB IDHMDB0036491
Secondary Accession Numbers
  • HMDB36491
Metabolite Identification
Common NameDi-2-propenyl sulfide
DescriptionDi-2-propenyl sulfide, also known as allyl sulfide or garlic oil, belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. Di-2-propenyl sulfide is possibly neutral. Di-2-propenyl sulfide is a garlic, horseradish, and metallic tasting compound. Outside of the human body, di-2-propenyl sulfide has been detected, but not quantified in, several different foods, such as wild leeks, herbs and spices, brassicas, radish, and garden onions. This could make di-2-propenyl sulfide a potential biomarker for the consumption of these foods.
Structure
Data?1563862884
Synonyms
ValueSource
Allyl sulfideKegg
Allyl sulphideGenerator
Di-2-propenyl sulphideGenerator
3,3'-Thiobis-1-propene, 9ciHMDB
3-(Allylsulfanyl)-1-propeneHMDB
4-Thia-1,6-heptadieneHMDB
Allyl monosulfideHMDB
Dially monosulfideHMDB
Diallyl monosulfideHMDB
Diallyl sulfideHMDB
Diallyl sulphideHMDB
Diallyl thioetherHMDB
DiallylsulfideHMDB
FEMA 2042HMDB
Thioallyl etherHMDB
Garlic oilHMDB
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 KeyUBJVUCKUDDKUJF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassAllyl sulfur compounds
Sub ClassNot Available
Direct ParentAllyl sulfur compounds
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

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 g/LALOGPS
logP2.12ALOGPS
logP2.48ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.32 m³·mol⁻¹ChemAxon
Polarizability13.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0075-9000000000-0769cf2b720f4b1d3029Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0075-9000000000-0769cf2b720f4b1d3029Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-8c911a80cbc033714affSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-8900000000-ef1593bb56a98fb01078Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fu-9000000000-7775bfdd85ea6b8c5ee1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-2206bdb80fdbe2331f4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03k9-8900000000-02638999a0813e3edbb7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9100000000-9e3604136110408b2e14Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0080-9000000000-f9b868c7f520945fbc31Spectrum
MSMass Spectrum (Electron Ionization)splash10-00dm-9000000000-0c68c1a5c4edc15f7d94Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015388
KNApSAcK IDC00001244
Chemspider ID11128
KEGG Compound IDC08370
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11617
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .