Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37700
Common Name:	Guanosine triphosphate
Systematic Name:	({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
RefMet Name:	GTP
Synonyms:	[PubChem Synonyms]
Exact Mass:	522.9907 (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:	C10H16N5O14P3
InChIKey:	XKMLYUALXHKNFT-UUOKFMHZSA-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](n2cnc3c2nc(N)[nH]c3=O)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:	135398633
CHEBI ID:	15996
HMDB ID:	HMDB0001273
KEGG ID:	C00044
Chemspider ID:	6569
METLIN ID:	6128
MetaCyc ID:	GTP
NP-MRD ID(NMR):	NP0001474
EPA CompTox DB:	DTXCID60202780
Plant Metabolite Hub(Pmhub):	MS000000862

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	8
van der Waals Molecular volume:	349.67 Å3 molecule-1
Toplogical Polar Sufrace Area:	301.17 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	17
logP:	0.23
Molar Refractivity:	99.82
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