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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:26 UTC
Update Date2023-02-21 17:19:34 UTC
HMDB IDHMDB0030376
Secondary Accession Numbers
  • HMDB30376
Metabolite Identification
Common Name(S)-Isowillardiine
Description(S)-Isowillardiine 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) (S)-Isowillardiine has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make (S)-isowillardiine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Isowillardiine.
Structure
Thumb
Synonyms
ValueSource
beta-(2,4-Dihydroxypyrimidin-3-yl)alanineHMDB
IsowillardiineHMDB
2-Amino-3-(2-hydroxy-6-oxo-1,6-dihydropyrimidin-1-yl)propanoateGenerator
Chemical FormulaC7H9N3O4
Average Molecular Weight199.1641
Monoisotopic Molecular Weight199.059305791
IUPAC Name2-amino-3-(2-hydroxy-6-oxo-1,6-dihydropyrimidin-1-yl)propanoic acid
Traditional Name2-amino-3-(2-hydroxy-6-oxopyrimidin-1-yl)propanoic acid
CAS Registry Number21381-33-9
SMILES
NC(CN1C(O)=NC=CC1=O)C(O)=O
InChI Identifier
InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)
InChI KeyAZSWUZQIIMMKOZ-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
  • Pyrimidone
  • Hydropyrimidine
  • Pyrimidine
  • Vinylogous amide
  • Heteroaromatic compound
  • Amino acid
  • Urea
  • Lactam
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 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 IDFDB002226
KNApSAcK IDC00001375
Chemspider ID3677222
KEGG Compound IDC08289
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4479246
PDB IDNot Available
ChEBI ID168734
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.. .