Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:57:00 UTC
Update Date2023-02-21 17:28:13 UTC
HMDB IDHMDB0040410
Secondary Accession Numbers
  • HMDB40410
Metabolite Identification
Common NameEthyl 3-mercaptopropanoic acid
DescriptionEthyl 3-mercaptopropanoic acid 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). Ethyl 3-mercaptopropanoic acid is a meaty and skunk tasting compound. Based on a literature review very few articles have been published on Ethyl 3-mercaptopropanoic acid.
Structure
Thumb
Synonyms
ValueSource
Ethyl 3-mercaptopropanoateGenerator
ETHYL 3-mercaptopropionATEHMDB
Ethyl 3-sulfanylpropanoateHMDB
FEMA 3677HMDB
GabitrilHMDB
N-(4,4-Di(3-methylthien-2-yl)but-3-enyl)nipecotic acidHMDB
TiagabineHMDB
Tiagabine, (S)-isomerHMDB
Ethyl 3-sulfanylpropanoic acidGenerator
Ethyl 3-sulphanylpropanoateGenerator
Ethyl 3-sulphanylpropanoic acidGenerator
Chemical FormulaC5H10O2S
Average Molecular Weight134.197
Monoisotopic Molecular Weight134.040150254
IUPAC Nameethyl 3-sulfanylpropanoate
Traditional Nameethyl 3-sulfanylpropanoate
CAS Registry Number5466-06-8
SMILES
CCOC(=O)CCS
InChI Identifier
InChI=1S/C5H10O2S/c1-2-7-5(6)3-4-8/h8H,2-4H2,1H3
InChI KeyCJQWLNNCQIHKHP-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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point75.00 to 76.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility6878 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.373 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB020142
KNApSAcK IDC00056291
Chemspider ID20324
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21625
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037391
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.. .