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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 is found in onion-family vegetables. Di-2-propenyl tetrasulfide is isolated from garlic oil (Allium sativum).
Structure
Data?1563862367
Synonyms
ValueSource
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
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
DescriptionThis compound belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfenyl compounds
Sub ClassNot Available
Direct ParentSulfenyl compounds
Alternative Parents
Substituents
  • 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-f84aaf8493d9cbb5cf8bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5490000000-c027daf3efac29cdbbfaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9610000000-61fa2d25be887bd81cf7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-435255ae970f43b097e1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-5890000000-d5ff6a742a873f36b4edJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9510000000-da7495c0a50691283d49JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fsu-9700000000-ef81d51bf6ab7316cba4JSpectraViewer | MoNA
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
FoodDB 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
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.. .