RefMet Compound Details

MW structure	37298 (View MW Metabolite Database details)
RefMet name	ATP
Systematic name	({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
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)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	506.995754 (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	C10H16N5O13P3	View other entries in RefMet with this formula
InChI	InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16- 17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey	ZKHQWZAMYRWXGA-KQYNXXCUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine rNTP
Pubchem CID	5957
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving ATP

Rxn ID	KEGG Reaction	Enzyme
R00089	ATP <=> 3',5'-Cyclic AMP + Diphosphate	ATP diphosphate-lyase (cyclizing
R00087	ATP + H2O <=> AMP + Diphosphate	ATP diphosphohydrolase (diphosphate-forming)
R00184	P1,P4-Bis(5'-adenosyl)tetraphosphate + H2O <=> ATP + AMP	P1,P4-bis(5'-adenosyl)-tetraphosphate adenylohydrolase
R00200	ATP + Pyruvate <=> ADP + Phosphoenolpyruvate	ATP:pyruvate 2-O-phosphotransferase
R00124	ATP + ADP <=> ADP + ATP	ATP:ADP phosphatransferase
R00331	ATP + NDP <=> ADP + Nucleoside triphosphate	ATP:nucleoside-diphosphate phosphotransferase
R00086	ATP + H2O <=> ADP + Orthophosphate	ATP phosphohydrolase

Table of KEGG human pathways containing ATP

Pathway ID	Human Pathway	# of reactions
hsa00230	Purine metabolism	7
hsa01100	Metabolic pathways	1
hsa00010	Glycolysis / Gluconeogenesis	1
hsa01230	Biosynthesis of amino acids	1
hsa01232	Nucleotide metabolism	1
hsa01240	Biosynthesis of cofactors	1
hsa01200	Carbon metabolism	1