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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:51 UTC
Update Date2019-07-23 06:12:47 UTC
HMDB IDHMDB0033202
Secondary Accession Numbers
  • HMDB33202
Metabolite Identification
Common NameDi-2-propenyl tetrasulfide
DescriptionDi-2-propenyl tetrasulfide, also known as dially tetrasulfide or 4,5,6,7-tetrathia-1,9-decadiene, 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 tetrasulfide is possibly neutral. Di-2-propenyl tetrasulfide is a strong, garlic, and onion. Outside of the human body, di-2-propenyl tetrasulfide has been detected, but not quantified in, a few different foods, such as garlics, onion-family vegetables, and soft-necked garlics. This could make di-2-propenyl tetrasulfide a potential biomarker for the consumption of these foods.
Structure
Data?1563862367
Synonyms
ValueSource
Di-2-propenyl tetrasulphideGenerator
1,4-DiallyltetrasulfaneHMDB
4,5,6,7-Tetrathia-1,9-decadieneHMDB
Allyl tetrasulfide, 8ciHMDB
DATSHMDB
Dially tetrasulfideHMDB
Diallyl tetrasulfideHMDB
Diallyl tetrasulphideHMDB
Tetrasulfide, di-2-propenylHMDB
Bis(prop-2-en-1-yl)tetrasulphaneGenerator
DiallyltetrasulfideMeSH
Chemical FormulaC6H10S4
Average Molecular Weight210.404
Monoisotopic Molecular Weight209.96653308
IUPAC Namebis(prop-2-en-1-yl)tetrasulfane
Traditional Namebis(prop-2-en-1-yl)tetrasulfane
CAS Registry Number2444-49-7
SMILES
C=CCSSSSCC=C
InChI Identifier
InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyRMKCQUWJDRTEHE-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
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.066 g/LALOGPS
logP2.6ALOGPS
logP3.95ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.93 m³·mol⁻¹ChemAxon
Polarizability21.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-f84aaf8493d9cbb5cf8bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5490000000-c027daf3efac29cdbbfaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9610000000-61fa2d25be887bd81cf7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-435255ae970f43b097e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-5890000000-d5ff6a742a873f36b4edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9510000000-da7495c0a50691283d49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fsu-9700000000-ef81d51bf6ab7316cba4Spectrum
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 IDFDB011214
KNApSAcK IDNot Available
Chemspider ID68077
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75552
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .