RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138930
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	37298 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine rNTP
Distribution of ATP 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 ATP
External Links
Pubchem CID	5957
ChEBI ID	15422
KEGG ID	C00002
HMDB ID	HMDB0000538
Chemspider ID	5742
MetaCyc ID	ATP
EPA CompTox	DTXCID00200700
Spectral data for ATP standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS 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 ATP

Rxn ID	KEGG Reaction	Enzyme
R00086	ATP + H2O <=> ADP + Orthophosphate	ATP phosphohydrolase
R00087	ATP + H2O <=> AMP + Diphosphate	ATP diphosphohydrolase (diphosphate-forming)
R00089	ATP <=> 3',5'-Cyclic AMP + Diphosphate	ATP diphosphate-lyase (cyclizing
R00124	ATP + ADP <=> ADP + ATP	ATP:ADP phosphatransferase
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
R00331	ATP + NDP <=> ADP + Nucleoside triphosphate	ATP:nucleoside-diphosphate phosphotransferase

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