Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	62675
Common Name:	2-hydroxy-dATP
Systematic Name:	2'-deoxy-2-oxo-3-hydroadenosine 5'-(tetrahydrogen triphosphate)
Synonyms:	2'-deoxy-2-hydroxyadenosine 5'-(tetrahydrogen triphosphate); 2'-deoxy-2-hydroxyadenosine triphosphate; 2'-deoxyisoguanosine triphosphate; 2-HO-dATP; 2-OH-dATP; d(isoGTP) [PubChem Synonyms]
Exact Mass:	506.9957 (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:	UOACBPRDWRDEHJ-KVQBGUIXSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Purine nucleotides [C0001506]
ClassyFire subclass:	Purine deoxyribonucleotides [C0002134]
ClassyFire direct parent:	Purine 2'-deoxyribonucleoside triphosphates [C0002145]
SMILES:	C1[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)nc(=O)[nH]c12)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10368940
CHEBI ID:	63208
HMDB ID:	HMDB0059593
MetaCyc ID:	CPD-13851
Plant Metabolite Hub(Pmhub):	MS000027570

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:	280.94 Å2 molecule-1
Hydrogen Bond Donors:	7
Hydrogen Bond Acceptors:	16
logP:	0.98
Molar Refractivity:	97.92
Fraction sp3 Carbons:	0.50
sp3 Carbons:	5

Human Pathway links:

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