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Di-2-propenyl hexasulfide (FDB019061)

Record Information
Version1.0
Creation date2010-04-08 22:14:07 UTC
Update date2019-11-26 03:17:02 UTC
Primary IDFDB019061
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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 garden onions (Allium cepa), green onion, welsh onions (Allium fistulosum), red onion, and soft-necked garlics (Allium sativum L. var. 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.
CAS Number137443-18-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted 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
Chemical FormulaC6H10S6
IUPAC namebis(prop-2-en-1-yl)hexasulfane
InChI IdentifierInChI=1S/C6H10S6/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyRUEMHHSAZHTSOK-UHFFFAOYSA-N
Isomeric SMILESC=CCSSSSSSCC=C
Average Molecular Weight274.534
Monoisotopic Molecular Weight273.91067446
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 26.25%; H 3.67%; S 70.08%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDi-2-propenyl hexasulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9010000000-e1be541d5348f6427b28Spectrum
Predicted GC-MSDi-2-propenyl hexasulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4290000000-e6b676548f8c8961e8562016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9550000000-b7610c64e34b9665b94f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9100000000-c176f39e97ac3dd1e1a52016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-4980000000-f21d7298a8f07a0b95482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9640000000-97f6739b4b939a0ed2fc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-015m-7920000000-37dfb5f1f9a5c0792ead2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-2920000000-9aaf5dc7fc0d7ff7e7902021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-9500000000-e072e24353ab805325c82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9000000000-27c5e4945e9abb55c9f52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9600000000-c220e0d702d5f17103272021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1900000000-af69843eb8053fdc93532021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9100000000-ce0d552d611cc2c7b3932021-09-22View Spectrum
NMRNot Available
ChemSpider ID8057688
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID9882013
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39460
CRC / DFC (Dictionary of Food Compounds) IDLOG93-Q:LOG93-Q
EAFUS IDNot Available
Dr. Duke IDDIALLYL-HEXASULFIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
antioxidant22586 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).