In-Silico Structure Database (LMISSD)

Common Name
TG(36:0/16:1(7Z)/24:4(5Z,8Z,11Z,14Z))
Systematic Name
1-hexatriacontanoyl-2-(7Z-hexadecenoyl)-3-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-sn-glycerol
LM ID
LMGL0301KYUB
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1189.096290
Formula
C79H144O6
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)
MXZKSMFGWYJENI-GTSTYIHJSA-N
InChi (Click to copy)
InChI=1S/C79H144O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-55-57-60-63-66-69-72-78(81)84-75-76(85-79(82)73-70-67-64-61-58-53-24-21-18-15-12-9-6-3)74-83-77(80)71-68-65-62-59-56-54-51-49-47-45-32-30-28-26-23-20-17-14-11-8-5-2/h28,30,45,47,51,53-54,58-59,62,76H,4-27,29,31-44,46,48-50,52,55-57,60-61,63-75H2,1-3H3/b30-28-,47-45-,54-51-,58-53-,62-59-/t76-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)[C@]([H])(OC(CCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases