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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:48 UTC
Update Date2019-01-11 19:42:46 UTC
HMDB IDHMDB0031520
Secondary Accession Numbers
  • HMDB31520
Metabolite Identification
Common Name2-Mercaptopropanoic acid
Description2-Mercaptopropanoic acid is a flavouring ingredien
Structure
Data?1547235766
Synonyms
ValueSource
2-Mercaptopropionic acidChEBI
2-Thiolactic acidChEBI
2-Thiolpropionic acidChEBI
alpha-Mercaptopropanoic acidChEBI
alpha-Mercaptopropionic acidChEBI
Thiolactic acidChEBI
2-MercaptopropionateGenerator
2-MercaptopropanoateGenerator
2-ThiolactateGenerator
2-ThiolpropionateGenerator
a-MercaptopropanoateGenerator
a-Mercaptopropanoic acidGenerator
alpha-MercaptopropanoateGenerator
α-mercaptopropanoateGenerator
α-mercaptopropanoic acidGenerator
a-MercaptopropionateGenerator
a-Mercaptopropionic acidGenerator
alpha-MercaptopropionateGenerator
α-mercaptopropionateGenerator
α-mercaptopropionic acidGenerator
ThiolactateGenerator
2-mercapto-Propanoic acidHMDB
2-mercapto-Propionic acidHMDB
2-Sulfanylpropanoic acidHMDB
alpha -Mercaptopropanoic acidHMDB
alpha -Mercaptopropionic acidHMDB
FEMA 3180HMDB
Chemical FormulaC3H6O2S
Average Molecular Weight106.144
Monoisotopic Molecular Weight106.008850126
IUPAC Name2-sulfanylpropanoic acid
Traditional Namethiolactic acid
CAS Registry Number79-42-5
SMILES
CC(S)C(O)=O
InChI Identifier
InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)
InChI KeyPMNLUUOXGOOLSP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha-mercaptocarboxylic acids. These are carboxylic acids that bear a thiol group at the C-2 position. Alpha-mercaptocarboxylic acids have the general formula RC(S)C(=O)O, where R = H, organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct Parentalpha-Mercaptocarboxylic acids
Alternative Parents
Substituents
  • 2-mercaptocarboxylic acid
  • Monocarboxylic acid or derivatives
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point12 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility16.5 g/LALOGPS
logP0.62ALOGPS
logP0.57ChemAxon
logS-0.81ALOGPS
pKa (Strongest Acidic)4.35ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity24.97 m³·mol⁻¹ChemAxon
Polarizability10.04 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08ou-9100000000-1ddf1e7864794c2a9d67JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-024r-9300000000-c8b327dd622ce8610af7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9200000000-8e01a7bcebf854db93b8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08g0-9100000000-6a8bb0d8374bd2086a27JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-9000000000-32e7619d6cd6cc5ac61eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-6900000000-82a7fd269418d8e68299JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-9300000000-05b84a2072b802d6d685JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fer-9000000000-54b8055a55c3e7f9c304JSpectraViewer | MoNA
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
FoodDB IDFDB008120
KNApSAcK IDNot Available
Chemspider ID56121
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62326
PDB IDNot Available
ChEBI ID47872
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.. .