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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:15:30 UTC
Update Date2019-07-23 06:16:00 UTC
HMDB IDHMDB0034416
Secondary Accession Numbers
  • HMDB34416
Metabolite Identification
Common NameMethyl 2-propenyl trisulfide
DescriptionMethyl 2-propenyl trisulfide, also known as methyl allyl trisulfide or trisulfide, methyl 2-propenyl, belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Methyl 2-propenyl trisulfide is possibly neutral. Outside of the human body, methyl 2-propenyl trisulfide has been detected, but not quantified in, soft-necked garlics. This could make methyl 2-propenyl trisulfide a potential biomarker for the consumption of these foods.
Structure
Data?1563862560
Synonyms
ValueSource
Methyl 2-propenyl trisulphideGenerator
1-Allyl-3-methyltrisulfaneHMDB
4,5,6-Trithia-1-hepteneHMDB
Allyl methyl trisulfideHMDB
Allyl methyl trisulphideHMDB
Methyl allyl trisulfideHMDB
Methyl allyl trisulphideHMDB
Methylallyl trisulfideHMDB
Trisulfide, allyl methylHMDB
Trisulfide, methyl 2-propenylHMDB
MATSHMDB
Trisulfide methyl 2-propenylHMDB
1-Methyl-3-(prop-2-en-1-yl)trisulphaneGenerator
Chemical FormulaC4H8S3
Average Molecular Weight152.301
Monoisotopic Molecular Weight151.978812326
IUPAC Name1-methyl-3-(prop-2-en-1-yl)trisulfane
Traditional Namemethyl allyl trisulfide
CAS Registry Number34135-85-8
SMILES
CSSSCC=C
InChI Identifier
InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3
InChI KeyJGMPRNFEEAJLAJ-UHFFFAOYSA-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
  • 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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.33 g/LALOGPS
logP1.87ALOGPS
logP2.65ChemAxon
logS-2.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.04 m³·mol⁻¹ChemAxon
Polarizability15.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-ae9a71c3d91afbbc79da2017-09-01View Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9100000000-ae9a71c3d91afbbc79da2021-09-05View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4900000000-db02fca3fa18adf84e792015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9300000000-38b4ec4a57b69fc3863e2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9000000000-080156b99853bb6951752015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3900000000-611a7276b57cdb5fd19b2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-9500000000-b039a9c0a06986c4d1a32015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w39-9500000000-8f5ef728b30f6000bcd62015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-5900000000-6a63cf51a5c5ec679b182021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002f-9000000000-c54f234b26086f552e4f2021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fr-9100000000-2c27aba0c7002c9e32862021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fi0-9400000000-e1d32f705e1b8ff616802021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0096-9100000000-47872fa55aab61139d102021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9000000000-5e7de81c8002b62df3062021-09-07View 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 IDFDB003648
KNApSAcK IDNot Available
Chemspider ID55787
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61926
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB 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.. .