Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49568
Common Name:	Barbituric acid
Systematic Name:	4,6-dihydroxy-2,5-dihydropyrimidin-2-one
RefMet Name:	Barbituric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	128.0222 (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:	C4H4N2O3
InChIKey:	HNYOPLTXPVRDBG-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrimidines and pyrimidine derivatives [C0000075]
ClassyFire direct parent:	Barbituric acid derivatives [C0000292]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1C(=O)NC(=O)NC1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6211
CHEBI ID:	16294
HMDB ID:	HMDB0041833
KEGG ID:	C00813
Chemspider ID:	5976
BMRB ID:	bmse000346
NP-MRD ID(NMR):	NP0002705
EPA CompTox DB:	DTXCID20129
Plant Metabolite Hub(Pmhub):	MS000016976

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	105.85 Å3 molecule-1
Toplogical Polar Sufrace Area:	75.27 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	-1.26
Molar Refractivity:	26.30
Fraction sp3 Carbons:	0.25
sp3 Carbons:	1

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