In-Silico Structure Database (LMISSD)

Common Name
TG(39:0/17:0/18:3(6Z,9Z,12Z))
Systematic Name
1-nonatriacontanoyl-2-heptadecanoyl-3-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerol
LM ID
LMGL0301LEV3
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1165.096290
Formula
C77H144O6
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)
DNHIQCPMNXAVTH-JIJPXBTBSA-N
InChi (Click to copy)
InChI=1S/C77H144O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-50-53-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-51-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-52-49-26-23-20-17-14-11-8-5-2/h17,20,26,49,54,57,74H,4-16,18-19,21-25,27-48,50-53,55-56,58-73H2,1-3H3/b20-17-,49-26-,57-54-/t74-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases