Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68300
Common Name:	Isowillardiine
Systematic Name:	(2S)-2-amino-3-(2,4-dioxo-1H-pyrimidin-3-yl)propanoic acid
RefMet Name:	Isowillardiine
Synonyms:	3-(2,6-dioxo-3,6-dihydropyrimidin-1(2h)-yl)-l-alanine; beta-uracil-3-ylalanine; AC1Q5QMW; AC1L50YW [PubChem Synonyms]
Exact Mass:	199.0593 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C7H9N3O4
InChIKey:	AZSWUZQIIMMKOZ-BYPYZUCNSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acids [C0002404]
SMILES:	c1c[nH]c(=O)n(C[C@@H](C(=O)O)N)c1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	167983
CHEBI ID:	6072
HMDB ID:	HMDB0030376
KEGG ID:	C08289
MetaCyc ID:	ISOWILLARDIINE
EPA CompTox DB:	DTXCID70218392
Plant Metabolite Hub(Pmhub):	MS000019807

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	164.00 Å3 molecule-1
Toplogical Polar Sufrace Area:	118.18 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	5
logP:	-0.12
Molar Refractivity:	47.59
Fraction sp3 Carbons:	0.29
sp3 Carbons:	2

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y