In-Silico Structure Database (LMISSD)

Common Name
TG(P-22:1(9Z)/36:0/20:4(6E,8Z,11Z,14Z))
Systematic Name
1-(1Z,9Z-docosenyl)-2-hexatriacontanoyl-3-(6E,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0304A7XV
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1201.132675
Formula
C81H148O5
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]
1Z-alkenyldiacylglycerols [GL0304]

String Representations

InChiKey (Click to copy)
JOFHXVXXFQQZBJ-UGZNQTRSSA-N
InChi (Click to copy)
InChI=1S/C81H148O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-36-37-38-39-40-41-42-43-44-45-46-47-48-51-54-57-60-63-66-69-72-75-81(83)86-79(78-85-80(82)74-71-68-65-62-59-56-53-50-30-27-24-21-18-15-12-9-6-3)77-84-76-73-70-67-64-61-58-55-52-49-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,49,52-53,56,59,62,73,76,79H,4-17,19-20,22-26,28-29,31-48,50-51,54-55,57-58,60-61,63-72,74-75,77-78H2,1-3H3/b21-18-,30-27-,52-49-,56-53-,62-59+,76-73-/t79-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCCCCCC

References

Other Databases