Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37802
Common Name:	Deoxyguanosine triphosphate
Systematic Name:	2'-deoxyguanosine 5'-triphosphate
RefMet Name:	dGTP
Synonyms:	dGTP; deoxy-GTP; Deoxyguanosine 5'-triphosphate; 5'-DGTP [PubChem Synonyms]
Exact Mass:	506.9958 (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:	C10H16N5O13P3
InChIKey:	HAAZLUGHYHWQIW-KVQBGUIXSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine deoxyribonucleotides [C0002134]
ClassyFire direct parent:	Purine 2'-deoxyribonucleoside triphosphates [C0002145]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c1nc(N)[nH]c2=O)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:	135398599
CHEBI ID:	16497
HMDB ID:	HMDB0001440
KEGG ID:	C00286
Chemspider ID:	58613
METLIN ID:	6248
BMRB ID:	bmse000210
MetaCyc ID:	DGTP
NP-MRD ID(NMR):	NP0000794
Plant Metabolite Hub(Pmhub):	MS000016842

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	8
van der Waals Molecular volume:	340.88 Å3 molecule-1
Toplogical Polar Sufrace Area:	280.94 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	16
logP:	0.98
Molar Refractivity:	97.92
Fraction sp3 Carbons:	0.50
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