Record Information
Version1.0
Creation date2015-05-07 19:13:24 UTC
Update date2019-11-26 03:21:44 UTC
Primary IDFDB030422
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-dimethylsulfoniopropionaldehyde
Description3-dimethylsulfoniopropionaldehyde, also known as dmsp-aldehyde, is a member of the class of compounds known as alpha-hydrogen aldehydes. Alpha-hydrogen aldehydes are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 3-dimethylsulfoniopropionaldehyde is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-dimethylsulfoniopropionaldehyde can be found in a number of food items such as chinese chestnut, welsh onion, dandelion, and parsnip, which makes 3-dimethylsulfoniopropionaldehyde a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.56 g/LALOGPS
logP1.6ALOGPS
logP-0.62ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)16.48ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.31 m³·mol⁻¹ChemAxon
Polarizability13.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H11OS
IUPAC namedimethyl(3-oxopropyl)sulfanium
InChI IdentifierInChI=1S/C5H11OS/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1
InChI KeyOISJAAYQHIBAQP-UHFFFAOYSA-N
Isomeric SMILESC[S+](C)CCC=O
Average Molecular Weight119.2
Monoisotopic Molecular Weight119.052512568
Classification
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-1900000000-f0d75f2491a012e7de9b2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9300000000-affda9b28a7e8cd5c0562019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03g3-9000000000-330ae0aa1fc1ee725c342019-02-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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