RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0012708
RefMet name	Isowillardiine
Systematic name	(2S)-2-amino-3-(2,4-dioxo-1H-pyrimidin-3-yl)propanoic acid
Synonyms	PubChem Synonyms
Exact mass	199.059307 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C7H9N3O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68300 (Download molfile/View MW Metabolite Database details)
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)/t4-/m0/s1
InChIKey	AZSWUZQIIMMKOZ-BYPYZUCNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1c[nH]c(=O)n(C[C@@H](C(=O)O)N)c1=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Isowillardiine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Isowillardiine
External Links
Pubchem CID	167983
ChEBI ID	6072
KEGG ID	C08289
HMDB ID	HMDB0030376
MetaCyc ID	ISOWILLARDIINE
EPA CompTox	DTXCID70218392
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)