In-Silico Structure Database (LMISSD)

Common Name
TG(32:0/22:6(4Z,7Z,10Z,12E,16Z,19Z)/32:0)
Systematic Name
1,3-di-dotriacontanoyl-2-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301KGP6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1327.237140
Formula
C89H162O6
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)
LMRVLGZVXIEWOB-LRVBAMNFSA-N
InChi (Click to copy)
InChI=1S/C89H162O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-46-48-50-52-55-57-60-63-66-69-72-75-78-81-87(90)93-84-86(95-89(92)83-80-77-74-71-68-65-62-59-54-33-30-27-24-21-18-15-12-9-6-3)85-94-88(91)82-79-76-73-70-67-64-61-58-56-53-51-49-47-45-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,30,33,54,59,65,68,74,77,86H,4-8,10-11,13-17,19-20,22-29,31-32,34-53,55-58,60-64,66-67,69-73,75-76,78-85H2,1-3H3/b12-9-,21-18-,33-30+,59-54-,68-65-,77-74-
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases