Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37146
Common Name:	Orotic acid
Systematic Name:	2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
RefMet Name:	Orotic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	156.0171 (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:	C5H4N2O4
InChIKey:	PXQPEWDEAKTCGB-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazines [C0001346]
ClassyFire subclass:	Pyrimidines and pyrimidine derivatives [C0000075]
ClassyFire direct parent:	Pyrimidinecarboxylic acids [C0002415]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1c(C(=O)O)[nH]c(=O)[nH]c1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	967
CHEBI ID:	16742
HMDB ID:	HMDB0000226
KEGG ID:	C00295
Chemspider ID:	942
METLIN ID:	318
BMRB ID:	bmse000283
MetaCyc ID:	OROTATE
NP-MRD ID(NMR):	NP0000198
EPA CompTox DB:	DTXCID005814
Plant Metabolite Hub(Pmhub):	MS000000448

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