In-Silico Structure Database (LMISSD)

Common Name
TG(O-22:1(9Z)/37:0/18:4(9E,11E,13E,15E))
Systematic Name
1-(9Z-docosenyl)-2-heptatriacontanoyl-3-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL0302BIMH
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)
TVKCYIADPIGADP-HWXZPBFFSA-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/h9,12,15,18,21,24,27,49,51-52,78H,4-8,10-11,13-14,16-17,19-20,22-23,25-26,28-48,50,53-77H2,1-3H3/b12-9+,18-15+,24-21+,51-49-,52-27+/t78-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCC/C=C\CCCCCCCCCCCC

References

Other Databases