CHEBI:168734 - (S)-Isowillardiine

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name (S)-Isowillardiine
ChEBI ID CHEBI:168734
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C7H9N3O4
Net Charge 0
Average Mass 199.166
Monoisotopic Mass 199.05931
InChI 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)
InChIKey AZSWUZQIIMMKOZ-UHFFFAOYSA-N
SMILES OC(=O)C(N)CN1C(=O)NC=CC1=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (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 Xrefs Databases
3677222 ChemSpider
HMDB0030376 HMDB
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