Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:30:31 UTC
Update Date2022-03-07 02:54:53 UTC
HMDB IDHMDB0036370
Secondary Accession Numbers
  • HMDB36370
Metabolite Identification
Common Name1-(2-Propenylsulfinyl)propyl propyl disulfide
Description1-(2-Propenylsulfinyl)propyl propyl disulfide belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). 1-(2-Propenylsulfinyl)propyl propyl disulfide has been detected, but not quantified in, several different foods, such as garden onion (var.), onion-family vegetables, welsh onions (Allium fistulosum), garden onions (Allium cepa), and green onion. This could make 1-(2-propenylsulfinyl)propyl propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(2-Propenylsulfinyl)propyl propyl disulfide.
Structure
Thumb
Synonyms
ValueSource
1-(2-Propenylsulphinyl)propyl propyl disulphideGenerator
1-(Prop-2-ene-1-sulphinyl)-1-(propyldisulphanyl)propaneHMDB
Chemical FormulaC9H18OS3
Average Molecular Weight238.434
Monoisotopic Molecular Weight238.051977268
IUPAC Name1-(prop-2-ene-1-sulfinyl)-1-(propyldisulfanyl)propane
Traditional Name1-(prop-2-ene-1-sulfinyl)-1-(propyldisulfanyl)propane
CAS Registry NumberNot Available
SMILES
CCCSSC(CC)S(=O)CC=C
InChI Identifier
InChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h5,9H,2,4,6-8H2,1,3H3
InChI KeyRXTXDUPUPZPPTO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfoxides
Sub ClassNot Available
Direct ParentSulfoxides
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Dialkyldisulfide
  • Sulfoxide
  • Organic disulfide
  • Sulfenyl compound
  • Sulfinyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
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
Predicted Chromatographic Properties
Spectra
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 IDFDB015248
KNApSAcK IDNot Available
Chemspider ID35014127
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751976
PDB IDNot Available
ChEBI ID174223
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.. .