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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:55:38 UTC
Update Date2019-07-23 06:29:40 UTC
HMDB IDHMDB0039460
Secondary Accession Numbers
  • HMDB39460
Metabolite Identification
Common NameDi-2-propenyl hexasulfide
DescriptionDi-2-propenyl hexasulfide 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 hexasulfide has been detected, but not quantified in, several different foods, such as green onion, garden onions (Allium cepa), onion-family vegetables, garden onion (var.), and garlics (Allium sativum). This could make di-2-propenyl hexasulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Di-2-propenyl hexasulfide.
Structure
Data?1563863379
Synonyms
ValueSource
Di-2-propenyl hexasulphideGenerator
4,5,6,7,8,9-Hexathia-1,11-dodecadieneHMDB
Allyl hexasulfideHMDB
Diallyl hexasulfideHMDB
Bis(prop-2-en-1-yl)hexasulphaneGenerator
Chemical FormulaC6H10S6
Average Molecular Weight274.534
Monoisotopic Molecular Weight273.91067446
IUPAC Namebis(prop-2-en-1-yl)hexasulfane
Traditional Namebis(prop-2-en-1-yl)hexasulfane
CAS Registry Number137443-18-6
SMILES
C=CCSSSSSSCC=C
InChI Identifier
InChI=1S/C6H10S6/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyRUEMHHSAZHTSOK-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:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.051 g/LALOGPS
logP2.26ALOGPS
logP5.14ChemAxon
logS-3.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity68.44 m³·mol⁻¹ChemAxon
Polarizability26.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Collision Cross Sections

NameAdductTypeData SourceValueReference
DarkChem[M+H]+PredictedNot Available161.66631661259
DarkChem[M-H]-PredictedNot Available158.84331661259

Retention Indices

Underivatized

Not Available

Derivatized

Not Available
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9010000000-e1be541d5348f6427b282017-09-01View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4290000000-e6b676548f8c8961e8562016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9550000000-b7610c64e34b9665b94f2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9100000000-c176f39e97ac3dd1e1a52016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-4980000000-f21d7298a8f07a0b95482016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9640000000-97f6739b4b939a0ed2fc2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-015m-7920000000-37dfb5f1f9a5c0792ead2016-08-03View Spectrum
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 IDFDB019061
KNApSAcK IDC00054837
Chemspider ID8057688
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9882013
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB 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.. .