In-Silico Structure Database (LMISSD)

Common Name
TG(O-22:1(9Z)/37:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-(9Z-docosenyl)-2-heptatriacontanoyl-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL0302BIMG
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1189.132675
Formula
C80H148O5
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]
Alkyldiacylglycerols [GL0302]

String Representations

InChiKey (Click to copy)
JRIYZHXHBWALMX-JSKDXDBOSA-N
InChi (Click to copy)
InChI=1S/C80H148O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-50-53-56-59-62-65-68-71-74-80(82)85-78(77-84-79(81)73-70-67-64-61-58-55-52-27-24-21-18-15-12-9-6-3)76-83-75-72-69-66-63-60-57-54-51-49-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,49,51-52,58,61,78H,4-8,10-11,13-17,19-20,22-26,28-48,50,53-57,59-60,62-77H2,1-3H3/b12-9-,21-18-,51-49-,52-27-,61-58-/t78-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCC/C=C\CCCCCCCCCCCC

References

Other Databases