Metabolomics Structure Database

MW REGNO: 49834
Common Name:Inosine 5'-diphosphate
Systematic Name:[(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-(6-oxidanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
RefMet Name:IDP
Synonyms:[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-keto-3H-purin-9-yl)tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate [PubChem Synonyms]
Exact Mass:
428.0134 (neutral)    Calculate m/z:
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Purine nucleotides [C0001506]
ClassyFire subclass:Purine ribonucleotides [C0001544]
ClassyFire direct parent:Purine ribonucleoside diphosphates [C0001618]
MoNA MS spectra:View MS spectra
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:135398651
KEGG ID:C00104
Plant Metabolite Hub(Pmhub):MS000010037

Calculated physicochemical properties (?):

Heavy Atoms: 27  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 6  
van der Waals Molecular volume: 292.47 Å3 molecule-1  
Toplogical Polar Sufrace Area: 228.62 Å2 molecule-1  
Hydrogen Bond Donors: 6  
Hydrogen Bond Acceptors: 14  
logP: 0.36  
Molar Refractivity: 84.63  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 5  


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