Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54272
Common Name:	(R)-dihydroorotic acid
Systematic Name:	(4R)-2,6-dioxohexahydropyrimidine-4-carboxylic acid
RefMet Name:	4,5-Dihydroorotic acid
Synonyms:	(R)-4,5-dihydroorotic acid; 4,5-dihydro-D-orotic acid [PubChem Synonyms]
Exact Mass:	158.0328 (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:	C5H6N2O4
InChIKey:	UFIVEPVSAGBUSI-UWTATZPHSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Alpha amino acids and derivatives [C0000060]
SMILES:	C1[C@H](C(=O)O)NC(=O)NC1=O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1149667
CHEBI ID:	30866
HMDB ID:	HMDB0000528
Plant Metabolite Hub(Pmhub):	MS000000354

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	131.94 Å3 molecule-1
Toplogical Polar Sufrace Area:	95.50 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	4
logP:	-1.04
Molar Refractivity:	33.23
Fraction sp3 Carbons:	0.40
sp3 Carbons:	2

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