Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37065
Common Name:	Cytidine triphosphate
Systematic Name:	({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
RefMet Name:	CTP
Synonyms:	[PubChem Synonyms]
Exact Mass:	482.9845 (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:	C9H16N3O14P3
InChIKey:	PCDQPRRSZKQHHS-XVFCMESISA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Pyrimidine nucleotides [C0001509]
ClassyFire subclass:	Pyrimidine ribonucleotides [C0002147]
ClassyFire direct parent:	Pyrimidine ribonucleoside triphosphates [C0001622]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cn([C@H]2[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)O)O)c(=O)nc1N
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:	6176
CHEBI ID:	17677
HMDB ID:	HMDB0000082
KEGG ID:	C00063
Chemspider ID:	5941
METLIN ID:	5136
BMRB ID:	bmse000277
MetaCyc ID:	CTP
NP-MRD ID(NMR):	NP0000183
Plant Metabolite Hub(Pmhub):	MS000015895

Calculated physicochemical properties (?):

Heavy Atoms:	29
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	8
van der Waals Molecular volume:	336.27 Å3 molecule-1
Toplogical Polar Sufrace Area:	272.49 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	16
logP:	0.51
Molar Refractivity:	90.23
Fraction sp3 Carbons:	0.56
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