Record Information
Version1.0
Creation date2010-04-08 22:14:07 UTC
Update date2020-02-24 19:11:01 UTC
Primary IDFDB019068
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate
Description(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group) (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate has been detected, but not quantified in, several different foods, such as red onion, onion-family vegetables, garlics (Allium sativum), welsh onions (Allium fistulosum), and garden onion (var.). This could make (e)-2-propenyl [3-(2-propenylthio)-2-propenyl] sulfate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.2 g/LALOGPS
logP1.3ALOGPS
logP2.24ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity63.12 m³·mol⁻¹ChemAxon
Polarizability25.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H14O4S2
IUPAC nameprop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulfanyl)prop-2-en-1-yl sulfate
InChI IdentifierInChI=1S/C9H14O4S2/c1-3-6-12-15(10,11)13-7-5-9-14-8-4-2/h3-5,9H,1-2,6-8H2/b9-5+
InChI KeyLRKSHTQJEZSHGG-WEVVVXLNSA-N
Isomeric SMILESC=CCOS(=O)(=O)OC\C=C\SCC=C
Average Molecular Weight250.335
Monoisotopic Molecular Weight250.033350316
Classification
Description Belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassSulfuric acid esters
Direct ParentSulfuric acid diesters
Alternative Parents
Substituents
  • Sulfuric acid diester
  • Alkyl sulfate
  • Allyl sulfur compound
  • Thioenolether
  • Sulfenyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9540000000-8b3054b13c40f30355a8Spectrum
Predicted GC-MS(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0h2f-7960000000-37cafe8598093640d64c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-ad010fe01e51f3cc48c22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-3fa6052815be7f65580d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-4590000000-d79799819d0db9b654a52016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abi-9840000000-0bd12ac169684094a2472016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0wu9-9700000000-226c69dd76af3d5fb34d2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w29-4960000000-15852d6e4d9eef6388022021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-9100000000-36a371d6bbf252aff31c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-1911e906dde33e65cd692021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-0090000000-81a573a53104c5421fec2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-0290000000-9abaf0d4754799ac383c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-7900000000-5671d78ff2a01e8d2eea2021-09-24View Spectrum
NMRNot Available
ChemSpider ID9153086
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10977885
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39464
CRC / DFC (Dictionary of Food Compounds) IDLOG94-R:LOM94-V
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference