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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 15:20:16 UTC
Update Date2021-09-23 15:20:17 UTC
HMDB IDHMDB0302184
Secondary Accession NumbersNone
Metabolite Identification
Common NameDi-1-propenyl trisulfide
DescriptionDi-1-propenyl trisulfide is a member of the class of compounds known as organic trisulfides. Organic trisulfides are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Di-1-propenyl trisulfide can be found in soft-necked garlic, which makes di-1-propenyl trisulfide a potential biomarker for the consumption of this food product.
Structure
Thumb
Synonyms
ValueSource
Di(1-propenyl) trisulphideGenerator
Di-1-propenyl trisulphideGenerator
Chemical FormulaC6H10S3
Average Molecular Weight178.33
Monoisotopic Molecular Weight177.994463844
IUPAC Namebis[(1E)-prop-1-en-1-yl]trisulfane
Traditional Namebis[(1E)-prop-1-en-1-yl]trisulfane
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\[H])SSS\C([H])=C(/[H])C
InChI Identifier
InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-6H,1-2H3/b5-3+,6-4+
InChI KeyRWAJLLGQYHTAMT-GGWOSOGESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic trisulfides
Sub ClassNot Available
Direct ParentOrganic trisulfides
Alternative Parents
Substituents
  • Organic trisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.46ALOGPS
logP3.42ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.65 m³·mol⁻¹ChemAxon
Polarizability18.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDFDB003584
KNApSAcK IDNot Available
Chemspider ID4509624
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352793
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 ReferencesNot Available