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Showing metabocard for 1-Propenyl propyl disulfide (HMDB0041392)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:04:26 UTC
Update Date2019-07-23 06:34:18 UTC
HMDB IDHMDB0041392
Secondary Accession Numbers
  • HMDB41392
Metabolite Identification
Common Name1-Propenyl propyl disulfide
Description1-Propenyl propyl disulfide, also known as disulfide, 1-propenyl propyl or 4,5-dithia-2-octene, belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). 1-Propenyl propyl disulfide is possibly neutral. Outside of the human body, 1-propenyl propyl disulfide has been detected, but not quantified in, onion-family vegetables. This could make 1-propenyl propyl disulfide a potential biomarker for the consumption of these foods.
Structure
Data?1563863658
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Propenyl propyl disulphideGenerator
4,5-Dithia-2-octeneHMDB
Disulfide, 1-propenyl propylHMDB
Disulfide, propenyl propylHMDB
FEMA 3227HMDB
Prop-1-enyl propyl disulphideHMDB
Propyl 1-propenyl disulfideHMDB
Propyl propenyl disulphideHMDB
(1Z)-1-(Propyldisulphanyl)prop-1-eneGenerator
Chemical FormulaC6H12S2
Average Molecular Weight148.289
Monoisotopic Molecular Weight148.038041764
IUPAC Name(1Z)-1-(propyldisulfanyl)prop-1-ene
Traditional Name(1Z)-1-(propyldisulfanyl)prop-1-ene
CAS Registry Number5905-46-4
SMILES
CCCSS\C=C/C
InChI Identifier
InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3-
InChI KeyAAPBYIVJOWCMGH-HYXAFXHYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassNot Available
Direct ParentOrganic disulfides
Alternative Parents
Substituents
  • Organic disulfide
  • 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 Solubility0.32 g/LALOGPS
logP3.92ALOGPS
logP2.94ChemAxon
logS-2.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.77 m³·mol⁻¹ChemAxon
Polarizability16.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-3128d35751b542875fa8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4900000000-7b5350e07798ac80136dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0097-9400000000-21a2abd7bee15bf36737Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-0035ce9e4b6cb06896cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-1b8319f98e092d49b133Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-9100000000-2c8d2d84bb57cce468fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kg6-9300000000-bed6cd4c8078a3265f3fSpectrum
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
FooDB IDFDB021328
KNApSAcK IDNot Available
Chemspider ID4509724
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352908
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .