Metabolomics Structure Database

 
MW REGNO: 50143
Common Name:Malonyl-CoA
Systematic Name:3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxyacetyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
RefMet Name:Malonyl-CoA
Synonyms:Coenzyme A, S-(hydrogen propanedioate); S-(Hydrogen malonyl)coenzyme A [PubChem Synonyms]
Exact Mass:
853.1156 (neutral)    Calculate m/z:
Formula:C24H38N7O19P3S
InChIKey:LTYOQGRJFJAKNA-DVVLENMVSA-N
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
SMILES:CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)[n]1c[n]c2c(N)[n]c[n]c12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)=O
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 54  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 22  
van der Waals Molecular volume: 665.77 Å3 molecule-1  
Toplogical Polar Sufrace Area: 403.00 Å2 molecule-1  
Hydrogen Bond Donors: 10  
Hydrogen Bond Acceptors: 23  
logP: 1.39  
Molar Refractivity: 183.30  
Fraction sp3 Carbons: 0.62  
sp3 Carbons: 15  

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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