Record Information
Version1.0
Creation date2015-05-07 19:18:44 UTC
Update date2019-11-26 03:21:45 UTC
Primary IDFDB030463
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-S-methylmercaptopropionate
Description3-s-methylmercaptopropionate, also known as 3-methylthiopropionic acid or 3-(methylsulfanyl)propanoic acid, is a member of the class of compounds known as straight chain fatty acids. Straight chain fatty acids are fatty acids with a straight aliphatic chain. 3-s-methylmercaptopropionate is soluble (in water) and a weakly acidic compound (based on its pKa). 3-s-methylmercaptopropionate can be found in a number of food items such as other bread, italian sweet red pepper, triticale, and pot marjoram, which makes 3-s-methylmercaptopropionate a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility36.8 g/LALOGPS
logP0.37ALOGPS
logP0.83ChemAxon
logS-0.57ALOGPS
pKa (Strongest Acidic)4.68ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.56 m³·mol⁻¹ChemAxon
Polarizability11.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H7O2S
IUPAC name3-(methylsulfanyl)propanoate
InChI IdentifierInChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
InChI KeyCAOMCZAIALVUPA-UHFFFAOYSA-M
Isomeric SMILESCSCCC([O-])=O
Average Molecular Weight119.16
Monoisotopic Molecular Weight119.017224219
Classification
Description Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentStraight chain fatty acids
Alternative Parents
Substituents
  • Straight chain fatty acid
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • 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, Negativesplash10-01ba-9500000000-b99f06bbf801bb36c12d2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9200000000-af499e35daa17287a4cf2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-6f353f3ebeb29d96566c2019-02-23View 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
AbaloneExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AbiyuchExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AcerolaExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AcornExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Adzuki beanExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AgarExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AgaveExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Alaska blueberryExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Alaska wild rhubarbExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
AlfalfaExpected but not quantifiedNot AvailableInferred by geno/metabolomic analysis
Showing 1 to 10 of 461 entries
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