In-Silico Structure Database (LMISSD)

Common Name
TG(15:1(9Z)/32:0/22:5(4Z,7Z,10Z,13Z,16Z))
Systematic Name
1-(9Z-pentadecenoyl)-2-dotriacontanoyl-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL0301AGCA
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)
QZXFDXRHRGONEB-JJJHASPLSA-N
InChi (Click to copy)
InChI=1S/C72H128O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-42-44-46-48-51-54-57-60-63-66-72(75)78-69(67-76-70(73)64-61-58-55-52-49-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-45-43-41-30-28-26-23-20-17-14-11-8-5-2/h17-18,20-21,26,28,41,43,47,50,56,59,69H,4-16,19,22-25,27,29-40,42,44-46,48-49,51-55,57-58,60-68H2,1-3H3/b20-17-,21-18-,28-26-,43-41-,50-47-,59-56-/t69-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O

References

Other Databases