Metabolomics Structure Database

 
MW REGNO: 50040
Common Name:Coenzyme A
Systematic Name:3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
RefMet Name:Coenzyme A
Synonyms:3'-phosphoadenosine-(5')diphospho(4')pantatheine; Coenzym A; HSCoA; [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate [PubChem Synonyms]
Exact Mass:
767.1152 (neutral)    Calculate m/z:
Formula:C21H36N7O16P3S
InChIKey:RGJOEKWQDUBAIZ-IBOSZNHHSA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Purine nucleotides [C0001506]
ClassyFire subclass:Purine ribonucleotides [C0001544]
ClassyFire direct parent:Coenzyme A and derivatives [C0001143]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 48  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 18  
van der Waals Molecular volume: 592.78 Å3 molecule-1  
Toplogical Polar Sufrace Area: 348.63 Å2 molecule-1  
Hydrogen Bond Donors: 9  
Hydrogen Bond Acceptors: 20  
logP: 1.59  
Molar Refractivity: 167.43  
Fraction sp3 Carbons: 0.67  
sp3 Carbons: 14  

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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