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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:13 UTC
Update Date2022-03-07 02:52:09 UTC
HMDB IDHMDB0029404
Secondary Accession Numbers
  • HMDB29404
Metabolite Identification
Common Name(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside
Description(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether) (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make (S)-a-amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside.
Structure
Thumb
Synonyms
ValueSource
(S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoate N2-glucosideGenerator
2-Amino-3-{5-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,5-dihydro-1,2-oxazol-4-yl}propanoateGenerator
Chemical FormulaC12H18N2O9
Average Molecular Weight334.2793
Monoisotopic Molecular Weight334.101230184
IUPAC Name2-amino-3-{5-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,5-dihydro-1,2-oxazol-4-yl}propanoic acid
Traditional Name2-amino-3-{5-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-oxazol-4-yl}propanoic acid
CAS Registry Number29790-46-3
SMILES
NC(CC1=CN(OC1=O)C1OC(CO)C(O)C(O)C1O)C(O)=O
InChI Identifier
InChI=1S/C12H18N2O9/c13-5(11(19)20)1-4-2-14(23-12(4)21)10-9(18)8(17)7(16)6(3-15)22-10/h2,5-10,15-18H,1,3,13H2,(H,19,20)
InChI KeyOURYTICKCZBKFC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentGlycosylamines
Alternative Parents
Substituents
  • Hexose monosaccharide
  • N-glycosyl compound
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Aralkylamine
  • Monosaccharide
  • Oxane
  • Azole
  • Heteroaromatic compound
  • Isoxazole
  • Vinylogous amide
  • Amino acid or derivatives
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Primary aliphatic amine
  • Primary amine
  • Organonitrogen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point182 °CNot 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 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 IDFDB000493
KNApSAcK IDNot Available
Chemspider ID35032865
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750866
PDB IDNot Available
ChEBI ID168589
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .