Metabolomics Structure Database

 
MW REGNO: 50138
Common Name:Glutaryl-CoA
Systematic Name:3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
RefMet Name:Glutaryl-CoA
Synonyms:4-carboxybutanoyl-CoA; 4-carboxybutanoyl-coenzyme A; coenzyme A, S-(hydrogen pentanedioate); glutaryl-coenzyme A [PubChem Synonyms]
Exact Mass:
881.1469 (neutral)    Calculate m/z:
Formula:C26H42N7O19P3S
InChIKey:SYKWLIJQEHRDNH-CKRMAKSASA-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]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:3081383
LIPID MAPS ID:LMFA07050324
CHEBI ID:15524
HMDB ID:HMDB0001339
KEGG ID:C00527
MetaCyc ID:GLUTARYL-COA
Plant Metabolite Hub(Pmhub):MS000015930

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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