In-Silico Structure Database (LMISSD)

Common Name
TG(20:4(5E,8E,11E,14E)/22:2(13Z,16Z)/18:3(6Z,9Z,12Z))
Systematic Name
1-(5E,8E,11E,14E-eicosatetraenoyl)-2-(13Z,16Z-docosadienoyl)-3-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerol
LM ID
LMGL0301FVNI
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
956.783290
Formula
C63H104O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
HMWYLDUUJNYCNU-GWJUQEIASA-N
InChi (Click to copy)
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-29,34-35,38,40,43-44,47,60H,4-15,22-24,30-33,36-37,39,41-42,45-46,48-59H2,1-3H3/b19-16-,20-17+,21-18-,28-25-,29-26+,34-27-,38-35+,43-40-,47-44+/t60-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O

References

Other Databases