Metabolomics Structure Database

 
MW REGNO: 51491
Common Name:3-oxolauroyl-CoA
Systematic Name:3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxododecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
RefMet Name:3-Oxolauroyl-CoA
Synonyms:3-ketododecanoyl-CoA; 3-ketododecanoyl-coenzyme A; 3-ketolauroyl-CoA; 3-ketolauroyl-coenzyme A; 3-oxododecanoyl-coenzyme A; 3-oxolauroyl-coenzyme A [PubChem Synonyms]
Exact Mass:
963.2615 (neutral)    Calculate m/z:
Formula:C33H56N7O18P3S
InChIKey:HQANBZHVWIDNQZ-GMHMEAMDSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty esters [FA07]
LIPID MAPS subclass:Fatty acyl CoAs [FA0705]
SMILES:CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:11966169
LIPID MAPS ID:LMFA07050013
CHEBI ID:27868
HMDB ID:HMDB0003937
KEGG ID:C05263
Plant Metabolite Hub(Pmhub):MS000018627

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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