Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37143
Common Name:	Orotidylic acid
Systematic Name:	3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
RefMet Name:	Orotidylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	368.0257 (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:	C10H13N2O11P
InChIKey:	KYOBSHFOBAOFBF-XVFCMESISA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Pyrimidine nucleotides [C0001509]
ClassyFire subclass:	Pyrimidine ribonucleotides [C0002147]
ClassyFire direct parent:	Pyrimidine ribonucleoside monophosphates [C0001620]
Massbank MS spectra:	View MS spectra
SMILES:	c1c(C(=O)O)n([C@H]2[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O2)O)O)c(=O)[nH]c1=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:	160617
CHEBI ID:	15842
HMDB ID:	HMDB0000218
KEGG ID:	C01103
Chemspider ID:	141140
METLIN ID:	5228
MetaCyc ID:	OROTIDINE-5-PHOSPHATE
Plant Metabolite Hub(Pmhub):	MS000000962

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	273.90 Å3 molecule-1
Toplogical Polar Sufrace Area:	210.68 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	12
logP:	0.09
Molar Refractivity:	74.10
Fraction sp3 Carbons:	0.50
sp3 Carbons:	5

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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