Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37660
Common Name:	dCMP
Systematic Name:	{[(2R,3S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
RefMet Name:	dCMP
Synonyms:	[PubChem Synonyms]
Exact Mass:	307.0569 (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:	C9H14N3O7P
InChIKey:	NCMVOABPESMRCP-SHYZEUOFSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Pyrimidine nucleotides [C0001509]
ClassyFire subclass:	Pyrimidine deoxyribonucleotides [C0002148]
ClassyFire direct parent:	Pyrimidine 2'-deoxyribonucleoside monophosphates [C0002158]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cn([C@H]2C[C@@H]([C@@H](COP(=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:	13945
CHEBI ID:	15918
HMDB ID:	HMDB0001202
KEGG ID:	C00239
Chemspider ID:	13343
METLIN ID:	6078
MetaCyc ID:	DCMP
NP-MRD ID(NMR):	NP0000773
Plant Metabolite Hub(Pmhub):	MS000000122

Calculated physicochemical properties (?):

Heavy Atoms:	20
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	235.08 Å3 molecule-1
Toplogical Polar Sufrace Area:	159.20 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	9
logP:	0.68
Molar Refractivity:	66.79
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