Metabolomics Structure Database

 
MW REGNO: 37621
Common Name:Phosphoadenosine phosphosulfate
Systematic Name:[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
506.9862 (neutral)    Calculate m/z:
Formula:C10H15N5O13P2S
InChIKey:GACDQMDRPRGCTN-KQYNXXCUSA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Purine nucleotides [C0001506]
ClassyFire subclass:Purine ribonucleotides [C0001544]
ClassyFire direct parent:Purine ribonucleoside 3',5'-bisphosphates [C0002209]
SMILES:C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)OP(=O)(O)OS(=O)(=O)O
Studies:-

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Calculated physicochemical properties (?):

Heavy Atoms: 31  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 8  
van der Waals Molecular volume: 339.56 Å3 molecule-1  
Toplogical Polar Sufrace Area: 278.04 Å2 molecule-1  
Hydrogen Bond Donors: 6  
Hydrogen Bond Acceptors: 17  
logP: 0.99  
Molar Refractivity: 96.50  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 5  

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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