Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52047
Common Name:	5,5-diethylbarbituric acid
Systematic Name:	5,5-diethylpyrimidine-2,4,6(1H,3H,5H)-trione
RefMet Name:	5,5-Diethylbarbituric acid
Synonyms:	2,4,6(1H,3H,5H)-pyrimidinetrione; 5,5-diethylbarbituric acid; Barbital; Barbitone; DEBA; Veronal [PubChem Synonyms]
Exact Mass:	184.0848 (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:	C8H12N2O3
InChIKey:	FTOAOBMCPZCFFF-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
SMILES:	CCC1(CC)C(=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:	2294
CHEBI ID:	31252
HMDB ID:	HMDB0248870
Marine Natural Products DB:	CMNPD4105
Plant Metabolite Hub(Pmhub):	MS000171102

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	2
van der Waals Molecular volume:	175.05 Å3 molecule-1
Toplogical Polar Sufrace Area:	75.27 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	0.16
Molar Refractivity:	44.70
Fraction sp3 Carbons:	0.62
sp3 Carbons:	5

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