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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:06 UTC
Update Date2019-07-23 06:11:09 UTC
HMDB IDHMDB0032495
Secondary Accession Numbers
  • HMDB32495
Metabolite Identification
Common NamePropyl 2-mercaptopropionate
DescriptionPropyl 2-mercaptopropionate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Propyl 2-mercaptopropionate is an extremely weak basic (essentially neutral) compound (based on its pKa). Propyl 2-mercaptopropionate is a cooked, meat, and roasted tasting compound. Outside of the human body,.
Structure
Data?1563862269
Synonyms
ValueSource
Propyl 2-mercaptopropionic acidGenerator
3-Mercaptopropanoic acid ethyl esterHMDB
Ethyl beta-mercaptopropionateHMDB
Propionic acid, 3-mercapto-, ethyl esterHMDB
Propionic acid, 3-mercapto-, ethyl ester (8ci)HMDB
Propyl 2-sulfanylpropanoic acidGenerator
Propyl 2-sulphanylpropanoateGenerator
Propyl 2-sulphanylpropanoic acidGenerator
Chemical FormulaC6H12O2S
Average Molecular Weight148.223
Monoisotopic Molecular Weight148.055800318
IUPAC Namepropyl 2-sulfanylpropanoate
Traditional Namepropyl 2-sulfanylpropanoate
CAS Registry Number19788-50-2
SMILES
CCCOC(=O)C(C)S
InChI Identifier
InChI=1S/C6H12O2S/c1-3-4-8-6(7)5(2)9/h5,9H,3-4H2,1-2H3
InChI KeySZNSBSIVODFXBS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Alkylthiol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.16 g/LALOGPS
logP1.97ALOGPS
logP1.6ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.23ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.01 m³·mol⁻¹ChemAxon
Polarizability16.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03du-9100000000-d71d2adc8948cdbf9ed7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-6900000000-b11fd0818bf579c50fcdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-9100000000-f4ef93ba39c871054ddaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-bc7a41a145cb3c176341Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052k-9700000000-42f07c7cf1a80dbb24a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-69b3d6f78dd5dd88d9f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05a9-9100000000-d2ff56ebb89eac438fe9Spectrum
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 IDFDB010143
KNApSAcK IDNot Available
Chemspider ID11270835
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22251515
PDB IDNot Available
ChEBI ID26308
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .