In-Silico Structure Database (LMISSD)

Common Name
TG(33:0/18:2(9E,12E)/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-tritriacontanoyl-2-(9E,12E-octadecadienoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL0301KJ0V
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1088.971090
Formula
C72H128O6
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)
ZKCKSGYCVYMSNM-BETCCKABSA-N
InChi (Click to copy)
InChI=1S/C72H128O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-65-71(74)77-68-69(78-72(75)66-63-60-57-54-51-48-44-27-24-21-18-15-12-9-6-3)67-76-70(73)64-61-58-55-52-49-46-43-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26-27,43-44,49,52,69H,4-7,9-10,12-16,19,22-25,28-42,45-48,50-51,53-68H2,1-3H3/b11-8-,20-17-,21-18+,43-26-,44-27+,52-49-/t69-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases