In-Silico Structure Database (LMISSD)

Common Name
TG(33:0/18:4(9E,11E,13E,15E)/18:2(9E,11E))
Systematic Name
1-tritriacontanoyl-2-(9E,11E,13E,15E-octadecatetraenoyl)-3-(9E,11E-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301KKEJ
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)
RWIUNMXEZRNEKX-KRESHNTLSA-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/h9,12,15,18,20-21,23-24,26-27,43-44,69H,4-8,10-11,13-14,16-17,19,22,25,28-42,45-68H2,1-3H3/b12-9+,18-15+,23-20+,24-21+,43-26+,44-27+/t69-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C/C=C/CCCCCC)[C@]([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases