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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:20:15 UTC
Update Date2022-03-07 02:53:47 UTC
HMDB IDHMDB0033592
Secondary Accession Numbers
  • HMDB33592
Metabolite Identification
Common Name(R)C(S)S-Alliin
Description(R)C(S)S-Alliin, also known as isoalliin or PCSO, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon) (R)C(S)S-Alliin has been detected, but not quantified in, several different foods, such as onion-family vegetables, green onion, garlics (Allium sativum), red onion, and garden onions (Allium cepa). This could make (R)C(S)S-alliin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)C(S)S-Alliin.
Structure
Thumb
Synonyms
ValueSource
PCSOHMDB
S-(2-Propenyl)cysteine sulfoxideHMDB
S-Allylcysteine sulfoxideHMDB
Alliin, (L-ala)-(R)-isomerHMDB
Alliin, (L-ala)-(S)-isomerHMDB
Alliin, (L-ala)-isomerHMDB
IsoalliinHMDB
3-(Allylsulphinyl)-L-alanineHMDB
AlliinHMDB
2-Amino-3-(prop-2-ene-1-sulfinyl)propanoateHMDB
2-Amino-3-(prop-2-ene-1-sulphinyl)propanoateHMDB
2-Amino-3-(prop-2-ene-1-sulphinyl)propanoic acidHMDB
Chemical FormulaC6H11NO3S
Average Molecular Weight177.221
Monoisotopic Molecular Weight177.045963913
IUPAC Name2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid
Traditional Nameallin
CAS Registry Number556-27-4
SMILES
NC(CS(=O)CC=C)C(O)=O
InChI Identifier
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
InChI KeyXUHLIQGRKRUKPH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Sulfoxide
  • Allyl sulfur compound
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Sulfinyl 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
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point163 °CNot Available
Boiling Point416.13 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.478 (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 IDFDB011674
KNApSAcK IDC00001336
Chemspider ID108767
KEGG Compound IDC08265
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound121922
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1592041
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.. .