RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0028587
RefMet name	dATP
Systematic name	({[({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
Synonyms	PubChem Synonyms
Exact mass	491.000839 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C10H16N5O12P3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37851 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,2 0,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKey	SUYVUBYJARFZHO-RRKCRQDMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc12)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine dNTP
Distribution of dATP in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting dATP
External Links
Pubchem CID	15993
ChEBI ID	16284
KEGG ID	C00131
HMDB ID	HMDB0001532
Chemspider ID	15194
MetaCyc ID	DATP
Spectral data for dATP standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving dATP

Rxn ID	KEGG Reaction	Enzyme
R01137	ATP + dADP <=> ADP + dATP	ATP:dADP phosphotransferase
R01138	dATP + Pyruvate <=> dADP + Phosphoenolpyruvate	dATP:pyruvate 2-O-phosphotransferase

Table of KEGG human pathways containing dATP

Pathway ID	Human Pathway	# of reactions
hsa00230	Purine metabolism	2