Metabolomics Structure Database

 
MW REGNO: 51718
Common Name:GDP-3,6-dideoxy-D-galactose
Systematic Name:guanosine 5'-[3-(3,6-dideoxy-D-xylo-hexopyranosyl) dihydrogen diphosphate]
RefMet Name:GDP-3,6-dideoxy-D-galactose
Synonyms: [PubChem Synonyms]
Exact Mass:
573.0873 (neutral)    Calculate m/z:
Formula:C16H25N5O14P2
InChIKey:GRUFZTGABLSDFG-GMUPKBRASA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Purine nucleotides [C0001506]
ClassyFire subclass:Purine nucleotide sugars [C0001293]
ClassyFire direct parent:Purine nucleotide sugars [C0001293]
SMILES:C[C@@H]1[C@@H](C[C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c2nc(N)[nH]c3=O)O1)O)O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:135611161
CHEBI ID:28439
Plant Metabolite Hub(Pmhub):MS000018581

Calculated physicochemical properties (?):

Heavy Atoms: 37  
Rings: 4  
Aromatic Rings: 2  
Rotatable Bonds: 8  
van der Waals Molecular volume: 421.28 Å3 molecule-1  
Toplogical Polar Sufrace Area: 295.40 Å2 molecule-1  
Hydrogen Bond Donors: 8  
Hydrogen Bond Acceptors: 17  
logP: 0.80  
Molar Refractivity: 121.06  
Fraction sp3 Carbons: 0.69  
sp3 Carbons: 11  

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

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