Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37680
Common Name:	dCDP
Systematic Name:	[({[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
RefMet Name:	dCDP
Synonyms:	[PubChem Synonyms]
Exact Mass:	387.0233 (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:	C9H15N3O10P2
InChIKey:	FTDHDKPUHBLBTL-SHYZEUOFSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organic oxoanionic compounds [C0000463]
ClassyFire subclass:	Organic pyrophosphates [C0001804]
ClassyFire direct parent:	Organic pyrophosphates [C0001804]
Massbank MS spectra:	View MS spectra
SMILES:	c1cn([C@H]2C[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)O)O2)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:	150855
CHEBI ID:	28846
HMDB ID:	HMDB0001245
KEGG ID:	C00705
Chemspider ID:	132961
METLIN ID:	6105
MetaCyc ID:	DCDP
Plant Metabolite Hub(Pmhub):	MS000007238

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	6
van der Waals Molecular volume:	281.28 Å3 molecule-1
Toplogical Polar Sufrace Area:	205.73 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	12
logP:	0.97
Molar Refractivity:	77.56
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