RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138939
RefMet name	Diadenosine triphosphate
Systematic name	{[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid
Synonyms	PubChem Synonyms
Exact mass	756.081934 (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	C20H27N10O16P3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37628 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	QCICUPZZLIQAPA-WGIMJHEJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@H]1[C@@H]([C@@H]([C@@H](n2cnc3c(N)ncnc23)O1)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine rNPolyP
Distribution of Diadenosine triphosphate 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 Diadenosine triphosphate
External Links
Pubchem CID	14464643
ChEBI ID	27775
KEGG ID	C06197
HMDB ID	HMDB0001155
MetaCyc ID	ADENOSINE5TRIPHOSPHO5ADENOSINE
EPA CompTox	DTXCID60221178
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 Diadenosine triphosphate

Rxn ID	KEGG Reaction	Enzyme
R00187	P1,P3-Bis(5'-adenosyl) triphosphate + H2O <=> ADP + AMP	P1,P3-bis(5'-adenosyl)-triphosphate adenylohydrolase

Table of KEGG human pathways containing Diadenosine triphosphate

Pathway ID	Human Pathway	# of reactions
hsa00230	Purine metabolism	1