Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37751
Common Name:	Adenosine tetraphosphate
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)(hydroxy)phosphoryl]oxy}phosphonic acid
RefMet Name:	Adenosine tetraphosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	586.9621 (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:	C10H17N5O16P4
InChIKey:	WWMWAMFHUSTZTA-KQYNXXCUSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine ribonucleotides [C0001544]
ClassyFire direct parent:	Purine ribonucleoside polyphosphates [C0001627]
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)OP(=O)(O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	14003
CHEBI ID:	18334
HMDB ID:	HMDB0001364
KEGG ID:	C03483
Chemspider ID:	13390
METLIN ID:	6191
MetaCyc ID:	CPD-607
Plant Metabolite Hub(Pmhub):	MS000017953

Calculated physicochemical properties (?):

Heavy Atoms:	35
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	10
van der Waals Molecular volume:	387.08 Å3 molecule-1
Toplogical Polar Sufrace Area:	327.73 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	20
logP:	0.48
Molar Refractivity:	107.73
Fraction sp3 Carbons:	0.50
sp3 Carbons:	5

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