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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:55:31 UTC
Update Date2022-03-07 02:56:12 UTC
HMDB IDHMDB0039458
Secondary Accession Numbers
  • HMDB39458
Metabolite Identification
Common NameDi-2-propenyl heptasulfide
DescriptionDi-2-propenyl heptasulfide 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 heptasulfide has been detected, but not quantified in, several different foods, such as welsh onions (Allium fistulosum), soft-necked garlics (Allium sativum L. var. sativum), garden onion (var.), onion-family vegetables, and garden onions (Allium cepa). This could make di-2-propenyl heptasulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Di-2-propenyl heptasulfide.
Structure
Data?1563863379
Synonyms
ValueSource
Di-2-propenyl heptasulphideGenerator
4,5,6,7,8,9,10-Heptathia-1,12-tridecadieneHMDB
Allyl heptasulfideHMDB
Diallyl heptasulfideHMDB
Bis(prop-2-en-1-yl)heptasulphaneGenerator
Chemical FormulaC6H10S7
Average Molecular Weight306.599
Monoisotopic Molecular Weight305.88274515
IUPAC Namebis(prop-2-en-1-yl)heptasulfane
Traditional Namebis(prop-2-en-1-yl)heptasulfane
CAS Registry Number139693-24-6
SMILES
C=CCSSSSSSSCC=C
InChI Identifier
InChI=1S/C6H10S7/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyGSEBMLLGHBSQFW-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
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point121.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point539.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility10.15 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP2.12ALOGPS
logP5.73ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity74.2 m³·mol⁻¹ChemAxon
Polarizability29.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+166.75831661259
DarkChem[M-H]-165.08731661259
DeepCCS[M+H]+147.87430932474
DeepCCS[M-H]-145.47230932474
DeepCCS[M-2H]-181.99330932474
DeepCCS[M+Na]+157.24330932474
AllCCS[M+H]+149.832859911
AllCCS[M+H-H2O]+147.232859911
AllCCS[M+NH4]+152.132859911
AllCCS[M+Na]+152.732859911
AllCCS[M-H]-132.432859911
AllCCS[M+Na-2H]-133.032859911
AllCCS[M+HCOO]-133.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Di-2-propenyl heptasulfideC=CCSSSSSSSCC=C3255.1Standard polar33892256
Di-2-propenyl heptasulfideC=CCSSSSSSSCC=C2160.5Standard non polar33892256
Di-2-propenyl heptasulfideC=CCSSSSSSSCC=C2123.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Di-2-propenyl heptasulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-94216616bee6b56618052017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Di-2-propenyl heptasulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Di-2-propenyl heptasulfide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 10V, Positive-QTOFsplash10-0a4i-6349000000-136c3cc5ee33420c56972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 20V, Positive-QTOFsplash10-0fkc-9461000000-9c11b3de5a00177a061e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 40V, Positive-QTOFsplash10-006x-9110000000-d03cf98ab726705ff7852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 10V, Negative-QTOFsplash10-0udi-4935000000-5037b24eef680b30637e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 20V, Negative-QTOFsplash10-0fk9-9542000000-bcf20534fc06aa01f9a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 40V, Negative-QTOFsplash10-02a6-9860000000-e063e62a0e9ad066c8ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 10V, Negative-QTOFsplash10-03di-2910000000-58f8284704ef32dc46182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 20V, Negative-QTOFsplash10-01r2-5900000000-fddd2f9767f338672d3b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 40V, Negative-QTOFsplash10-0002-9600000000-1e8276992c82af91d6b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 10V, Positive-QTOFsplash10-0udi-2941000000-da729aa82763ef9f41f12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 20V, Positive-QTOFsplash10-0fk9-9400000000-04460e6f6090416a40d22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl heptasulfide 40V, Positive-QTOFsplash10-0h93-9100000000-ce331f00c1a24e2ed55f2021-09-23Wishart LabView 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 IDFDB019059
KNApSAcK IDC00054604
Chemspider ID30777346
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53854515
PDB IDNot Available
ChEBI ID169612
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1595271
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.. .