RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0033030
RefMet name	Orotic acid
Systematic name	2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	156.017108 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C5H4N2O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37146 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
InChIKey	PXQPEWDEAKTCGB-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1c(C(=O)O)[nH]c(=O)[nH]c1=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Pyrimidine carboxylic acids
Distribution of Orotic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Orotic acid
External Links
Pubchem CID	967
ChEBI ID	16742
KEGG ID	C00295
HMDB ID	HMDB0000226
Chemspider ID	942
MetaCyc ID	OROTATE
EPA CompTox	DTXCID005814
Spectral data for Orotic acid standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Orotic acid

Rxn ID	KEGG Reaction	Enzyme
R01867	(S)-Dihydroorotate + Fumarate <=> Orotate + Succinate	(S)-dihydroorotate:fumarate oxidoreductase
R01868	(S)-Dihydroorotate + Quinone <=> Orotate + Hydroquinone	(S)-dihydroorotate:quinone oxidoreductase
R01869	(S)-Dihydroorotate + NAD+ <=> Orotate + H+ + NADH	(S)-dihydroorotate:NAD+ oxidoreductase

Table of KEGG human pathways containing Orotic acid

Pathway ID	Human Pathway	# of reactions
hsa00240	Pyrimidine metabolism	2
hsa01100	Metabolic pathways	2
hsa01240	Biosynthesis of cofactors	2