Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37851
Common Name:	Deoxyadenosine triphosphate
Systematic Name:	2'-deoxyadenosine 5'-triphosphate
RefMet Name:	dATP
Synonyms:	dATP; deoxy-ATP, 2'-deoxyadenosine triphosphate, Deoxyadenosine 5'-triphosphate [PubChem Synonyms]
Exact Mass:	491.0008 (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:	C10H16N5O12P3
InChIKey:	SUYVUBYJARFZHO-RRKCRQDMSA-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]
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]1n1cnc2c(N)ncnc12)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:	15993
CHEBI ID:	16284
HMDB ID:	HMDB0001532
KEGG ID:	C00131
Chemspider ID:	15194
METLIN ID:	6303
MetaCyc ID:	DATP
NP-MRD ID(NMR):	NP0000200
Plant Metabolite Hub(Pmhub):	MS000000322

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	8
van der Waals Molecular volume:	332.09 Å3 molecule-1
Toplogical Polar Sufrace Area:	260.97 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	16
logP:	0.94
Molar Refractivity:	95.05
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