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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External database links:

PubChem CID:644066
LIPID MAPS ID:LMFA07050345
CHEBI ID:15531
HMDB ID:HMDB0001175
KEGG ID:C00083
MetaCyc ID:MALONYL-COA

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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