Metabolomics Structure Database

 
MW REGNO: 87206
Common Name:2E-Tetradecenoyl-Coenzyme A
Systematic Name:S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (E)-tetradec-2-enethioate
RefMet Name:2E-Tetradecenoyl-CoA
Synonyms: [PubChem Synonyms]
Exact Mass:
975.2979 (neutral)    Calculate m/z:
Formula:C35H60N7O17P3S
InChIKey:MBCVYCOKMMMWLX-IKUURZALSA-N
ClassyFire superclass:Lipids and lipid-like molecules
ClassyFire class:Fatty Acyls
ClassyFire subclass:Fatty acyl thioesters
ClassyFire direct parent:Enoyl CoAs
SMILES:CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(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:5280767
HMDB ID:HMDB0003946
Chemspider ID:4444333
Plant Metabolite Hub(Pmhub):MS000018637

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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