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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:55:35 UTC
Update Date2019-07-23 06:29:39 UTC
HMDB IDHMDB0039459
Secondary Accession Numbers
  • HMDB39459
Metabolite Identification
Common NameDi-2-propenyl pentasulfide
DescriptionDi-2-propenyl pentasulfide 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 pentasulfide has been detected, but not quantified in, several different foods, such as soft-necked garlics (Allium sativum L. var. sativum), garden onion (var.), garlics (Allium sativum), red onion, and garden onions (Allium cepa). This could make di-2-propenyl pentasulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Di-2-propenyl pentasulfide.
Structure
Data?1563863379
Synonyms
ValueSource
Di-2-propenyl pentasulphideGenerator
4,5,6,7,8-Pentathia-1,10-undecadieneHMDB
Allyl pentasulfideHMDB
Diallyl pentasulfideHMDB
Bis(prop-2-en-1-yl)pentasulphaneGenerator
Chemical FormulaC6H10S5
Average Molecular Weight242.469
Monoisotopic Molecular Weight241.93860377
IUPAC Namebis(prop-2-en-1-yl)pentasulfane
Traditional Namebis(prop-2-en-1-yl)pentasulfane
CAS Registry Number118686-45-6
SMILES
C=CCSSSSSCC=C
InChI Identifier
InChI=1S/C6H10S5/c1-3-5-7-9-11-10-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyCPDTWYIIHJBBCB-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

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.069 g/LALOGPS
logP10(2.39) g/LALOGPS
logP10(4.54) g/LChemAxon
logS10(-3.6) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity62.68 m³·mol⁻¹ChemAxon
Polarizability23.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+154.42331661259
DarkChem[M-H]-150.69231661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Di-2-propenyl pentasulfide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9010000000-9367bd590ffd4487576a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Di-2-propenyl pentasulfide 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 pentasulfide 10V, Positive-QTOFsplash10-0006-4290000000-63c48a91e023a0a15f382016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 20V, Positive-QTOFsplash10-0fkc-9540000000-8142931119d8113d73c72016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 40V, Positive-QTOFsplash10-0006-9100000000-9e5400f2307c7ed069302016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 10V, Negative-QTOFsplash10-0f6x-5790000000-8e6592776de382f9790f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 20V, Negative-QTOFsplash10-00dl-9530000000-091499fb9f168db74b072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 40V, Negative-QTOFsplash10-0gbl-8910000000-ba583e68258ea6c8ff412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 10V, Negative-QTOFsplash10-0002-9200000000-640a08365861fc14b7222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 20V, Negative-QTOFsplash10-0002-9100000000-34f615adb85fea9dd9742021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 40V, Negative-QTOFsplash10-0002-9000000000-18afb8ad76c86ddaf8882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 10V, Positive-QTOFsplash10-0uki-4900000000-776bd0cd63dff5b21b542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 20V, Positive-QTOFsplash10-0fk9-9500000000-0e1d36ec82002f89c4192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 40V, Positive-QTOFsplash10-0006-9000000000-841d0ca93ff3196823652021-09-24Wishart 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 IDFDB019060
KNApSAcK IDC00054836
Chemspider ID8306540
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10131025
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .