Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38353
Common Name:	2'-Deoxyinosine triphosphate
Systematic Name:	{[hydroxy({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid
RefMet Name:	dITP
Synonyms:	[PubChem Synonyms]
Exact Mass:	491.9848 (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:	C10H15N4O13P3
InChIKey:	UFJPAQSLHAGEBL-RRKCRQDMSA-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]
Massbank MS spectra:	View MS spectra
SMILES:	C1[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c1nc[nH]c2=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:	135398616
CHEBI ID:	28807
HMDB ID:	HMDB0003537
KEGG ID:	C01345
Chemspider ID:	129052
EPA CompTox DB:	DTXCID70217421
Plant Metabolite Hub(Pmhub):	MS000000872

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	8
van der Waals Molecular volume:	329.88 Å3 molecule-1
Toplogical Polar Sufrace Area:	254.92 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	16
logP:	1.39
Molar Refractivity:	93.50
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