In-Silico Structure Database (LMISSD)

Common Name
TG(18:3(9Z,12Z,15Z)/22:2(13Z,16Z)/20:4(5E,8E,11E,14E))
Systematic Name
1-(9Z,12Z,15Z-octadecatrienoyl)-2-(13Z,16Z-docosadienoyl)-3-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301DYJ7
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)
VRQORPMJTGLJIF-QQXPTMFPSA-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/h9,12,16-21,25-29,34-35,38,44,47,60H,4-8,10-11,13-15,22-24,30-33,36-37,39-43,45-46,48-59H2,1-3H3/b12-9-,19-16-,20-17+,21-18-,28-25-,29-26+,34-27-,38-35+,47-44+/t60-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)[C@]([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases