Metabolomics Structure Database

 
MW REGNO: 65367
Common Name:8-hydroxy-dADP
Systematic Name:2'-deoxy-8-hydroxyadenosine 5'-(trihydrogen diphosphate)
Synonyms:8-HO-dADP; 8-hydroxy-2'-deoxyadenosine diphosphate [PubChem Synonyms]
Exact Mass:
427.0294 (neutral)    Calculate m/z:
Formula:C10H15N5O10P2
InChIKey:FEPFWQCDWZFLGY-KVQBGUIXSA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Purine nucleotides [C0001506]
ClassyFire subclass:Purine deoxyribonucleotides [C0002134]
ClassyFire direct parent:Purine 2'-deoxyribonucleoside diphosphates [C0002139]
SMILES:C1[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1c2c(c(N)ncn2)nc1O)O
Studies:-

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External database links:

PubChem CID:49835951
CHEBI ID:70963

Calculated physicochemical properties (?):

Heavy Atoms: 27  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 6  
van der Waals Molecular volume: 294.68 Å3 molecule-1  
Toplogical Polar Sufrace Area: 234.67 Å2 molecule-1  
Hydrogen Bond Donors: 6  
Hydrogen Bond Acceptors: 14  
logP: 0.36  
Molar Refractivity: 85.94  
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

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