Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67821
Common Name:	Parabanic acid
Systematic Name:	imidazolidine-2,4,5-trione
RefMet Name:	Parabanic acid
Synonyms:	2,4,5-Imidazolidinetrione; IMIDAZOLIDINETRIONE; Oxalylurea; imidazolidine-2,4,5-trione [PubChem Synonyms]
Exact Mass:	114.0065 (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:	C3H2N2O3
InChIKey:	ZFLIKDUSUDBGCD-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Azolidines [C0002491]
ClassyFire subclass:	Imidazolidines [C0000250]
ClassyFire direct parent:	Hydantoins [C0002273]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1(=O)C(=O)NC(=O)N1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	67126
CHEBI ID:	74661
HMDB ID:	HMDB0062802
BMRB ID:	bmse000748
MetaCyc ID:	CPD-3685
NP-MRD ID(NMR):	NP0002892
Plant Metabolite Hub(Pmhub):	MS000008576

Calculated physicochemical properties (?):

Heavy Atoms:	8
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	88.55 Å3 molecule-1
Toplogical Polar Sufrace Area:	75.27 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	-1.65
Molar Refractivity:	21.68
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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