Metabolomics Structure Database

 
MW REGNO: 51053
Common Name:CDP-4-dehydro-3,6-dideoxy-D-glucose
Systematic Name:cytidine 5'-[3-(3,6-dideoxy-D-erythro-hexopyranosyl-4-ulose) dihydrogen diphosphate]
RefMet Name:CDP-4-dehydro-3,6-dideoxy-glucose
Synonyms: [PubChem Synonyms]
Exact Mass:
531.0655 (neutral)    Calculate m/z:
Formula:C15H23N3O14P2
InChIKey:DATWFRMXXZBEPM-DJVIQRSOSA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Pyrimidine nucleotides [C0001509]
ClassyFire subclass:Pyrimidine nucleotide sugars [C0001296]
ClassyFire direct parent:Pyrimidine nucleotide sugars [C0001296]
SMILES:C[C@@H]1C(=O)C[C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2ccc(N)nc2=O)O1)O)O)O
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 34  
Rings: 3  
Aromatic Rings: 1  
Rotatable Bonds: 8  
van der Waals Molecular volume: 405.24 Å3 molecule-1  
Toplogical Polar Sufrace Area: 263.56 Å2 molecule-1  
Hydrogen Bond Donors: 6  
Hydrogen Bond Acceptors: 16  
logP: 1.00  
Molar Refractivity: 109.97  
Fraction sp3 Carbons: 0.67  
sp3 Carbons: 10  

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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