Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37298
Common Name:	Adenosine triphosphate
Systematic Name:	Adenosine 5' triphosphate
RefMet Name:	ATP
Synonyms:	ATP [PubChem Synonyms]
Exact Mass:	506.9958 (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:	C10H16N5O13P3
InChIKey:	ZKHQWZAMYRWXGA-KQYNXXCUSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine ribonucleotides [C0001544]
ClassyFire direct parent:	Purine ribonucleoside triphosphates [C0001619]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
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
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:	5957
CHEBI ID:	15422
HMDB ID:	HMDB0000538
KEGG ID:	C00002
Chemspider ID:	5742
METLIN ID:	5523
BMRB ID:	bmse000993
MetaCyc ID:	ATP
NP-MRD ID(NMR):	NP0000534
EPA CompTox DB:	DTXCID00200700
Plant Metabolite Hub(Pmhub):	MS000007240

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	8
van der Waals Molecular volume:	340.88 Å3 molecule-1
Toplogical Polar Sufrace Area:	281.20 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	17
logP:	0.20
Molar Refractivity:	96.95
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