Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37783
Common Name:	Citicoline
Systematic Name:	{2-[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]ethyl}trimethylazanium
RefMet Name:	CDP-choline
Synonyms:	[PubChem Synonyms]
Exact Mass:	488.1073 (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:	C14H26N4O11P2
InChIKey:	RZZPDXZPRHQOCG-OJAKKHQRSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Pyrimidine nucleotides [C0001509]
ClassyFire subclass:	Pyrimidine ribonucleotides [C0002147]
ClassyFire direct parent:	Pyrimidine ribonucleoside diphosphates [C0001621]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2ccc(N)nc2=O)O1)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

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