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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:01:41 UTC
Update Date2021-09-23 16:01:41 UTC
HMDB IDHMDB0302212
Secondary Accession NumbersNone
Metabolite Identification
Common NameS-Propenylcysteine
DescriptionS-propenylcysteine is a member of the class of compounds known as L-cysteine-s-conjugates. L-cysteine-s-conjugates are compounds containing L-cysteine where the thio-group is conjugated. S-propenylcysteine is soluble (in water) and a moderately acidic compound (based on its pKa). S-propenylcysteine can be found in soft-necked garlic, which makes S-propenylcysteine a potential biomarker for the consumption of this food product.
Structure
Thumb
Synonyms
ValueSource
S-1-Propenyl-L-cysteineMeSH
Chemical FormulaC6H11NO2S
Average Molecular Weight161.222
Monoisotopic Molecular Weight161.051049291
IUPAC Name(2R)-2-amino-3-[(1E)-prop-1-en-1-ylsulfanyl]propanoic acid
Traditional Name(2R)-2-amino-3-[(1E)-prop-1-en-1-ylsulfanyl]propanoic acid
CAS Registry NumberNot Available
SMILES
C\C=C\SC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-/m0/s1
InChI KeyHYGGRRPFVXHQQW-HRJJCQLASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-cysteine-S-conjugates
Alternative Parents
Substituents
  • L-cysteine-s-conjugate
  • Alpha-amino acid
  • L-alpha-amino acid
  • Thioenolether
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDFDB003690
KNApSAcK IDNot Available
Chemspider ID10161848
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11989381
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available