Metabolomics Structure Database

 
MW REGNO: 4411
Common Name:3S-hydroxylauroyl-CoA
Systematic Name:3S-hydroxydodecanoyl-CoA
Synonyms:(S)-3-Hydroxydodecanoyl-CoA; (S)-3-hydroxylauroyl-CoA [PubChem Synonyms]
Exact Mass:
965.2772 (neutral)    Calculate m/z:
Formula:C33H58N7O18P3S
InChIKey:IJFLXRCJWPKGKJ-BSHUTGDISA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty esters [FA07]
LIPID MAPS subclass:Fatty acyl CoAs [FA0705]
SMILES:CCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](C([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)O)O
Studies:-

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External database links:

PubChem CID:16061157
CHEBI ID:27668
HMDB ID:HMDB0062260
KEGG ID:C05262
Plant Metabolite Hub(Pmhub):MS000018626

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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