Metabolomics Structure Database

MW REGNO: 50056
Common Name:Succinyl-CoA
Systematic Name:3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxypropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
RefMet Name:Succinyl-CoA
Synonyms:Coenzyme A, S-(hydrogen butanedioate); S-(3-Carboxy-propionyl)-coenzym-A; S-(3-carboxy-propionyl)-CoA; S-(3-carboxypropionyl)-coenzyme-A; S-(Hydrogen succinyl)coenzyme A; S-(hydrogen succinyl)-CoA; Succinyl-coenzyme A; succinyl-CoA [PubChem Synonyms]
Exact Mass:
867.1313 (neutral)    Calculate m/z:
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty esters [FA07]
LIPID MAPS subclass:Fatty acyl CoAs [FA0705]
MoNA MS spectra:View MS spectra
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 55  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 23  
van der Waals Molecular volume: 683.07 Å3 molecule-1  
Toplogical Polar Sufrace Area: 403.00 Å2 molecule-1  
Hydrogen Bond Donors: 10  
Hydrogen Bond Acceptors: 23  
logP: 1.78  
Molar Refractivity: 187.92  
Fraction sp3 Carbons: 0.64  
sp3 Carbons: 16  


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