In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z)/32:0)
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-dotriacontanoyl-sn-glycerol
LM ID
LMGL0301DMJM
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1074.955440
Formula
C71H126O6
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)
BUBUFOFCQMAXDD-CXVXZIAPSA-N
InChi (Click to copy)
InChI=1S/C71H126O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-43-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26-27,42-43,50,53,68H,4-8,10-11,13-16,19,22-25,28-41,44-49,51-52,54-67H2,1-3H3/b12-9-,20-17-,21-18-,42-26-,43-27-,53-50-/t68-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases