Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	63701
Common Name:	(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA
Systematic Name:	3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(4Z,7Z,10Z,13Z,16Z,19Z)-3-docosa-4,7,10,13,16,19-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}
Synonyms:	(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl-CoA; (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl-coenzyme A; (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-coenzyme A; 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-CoA; 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl-coenzyme A; CoA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)); DHA-CoA [PubChem Synonyms]
Exact Mass:	1077.3449 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C43H66N7O17P3S
InChIKey:	MENFZXMQSYYVRK-CRCGJGBYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty esters [FA07]
LIPID MAPS subclass:	Fatty acyl CoAs [FA0705]
SMILES:	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=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:	-

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External database links:

PubChem CID:	70678705
LIPID MAPS ID:	LMFA07050121
CHEBI ID:	65132
KEGG ID:	C16169
Plant Metabolite Hub(Pmhub):	MS000024961

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