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CHEBI:168734 - (S)-Isowillardiine

ChEBI IDCHEBI:168734
ChEBI Name(S)-Isowillardiine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC7H9N3O4
Net Charge0
Average Mass199.166
Monoisotopic Mass199.05931
SMILESNC(Cn1c(=O)ccnc1=O)C(=O)O
InChIInChI=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)
InChIKeyAZSWUZQIIMMKOZ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(S)-Isowillardiine (CHEBI:168734) is a α-amino acid (CHEBI:33704)
IUPAC Name 
2-amino-3-(2,4-dioxo-1H-pyrimidin-3-yl)propanoic acid
Manual XrefsDatabases
3677222ChemSpider
HMDB0030376HMDB