Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37701
Common Name:	dTDP
Systematic Name:	{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid
RefMet Name:	dTDP
Synonyms:	[PubChem Synonyms]
Exact Mass:	402.0229 (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:	C10H16N2O11P2
InChIKey:	UJLXYODCHAELLY-XLPZGREQSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Pyrimidine nucleotides [C0001509]
ClassyFire subclass:	Pyrimidine deoxyribonucleotides [C0002148]
ClassyFire direct parent:	Pyrimidine 2'-deoxyribonucleoside diphosphates [C0002156]
Massbank MS spectra:	View MS spectra
SMILES:	Cc1cn([C@H]2C[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)O)O2)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:	164628
CHEBI ID:	18075
HMDB ID:	HMDB0001274
KEGG ID:	C00363
Chemspider ID:	144320
METLIN ID:	6129
MetaCyc ID:	TDP
Plant Metabolite Hub(Pmhub):	MS000001021

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	6
van der Waals Molecular volume:	296.37 Å3 molecule-1
Toplogical Polar Sufrace Area:	199.68 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	12
logP:	1.73
Molar Refractivity:	80.75
Fraction sp3 Carbons:	0.60
sp3 Carbons:	6

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