In-Silico Structure Database (LMISSD)

Common Name
TG(O-20:1(9Z)/20:4(6E,8Z,11Z,14Z)/27:0)
Systematic Name
1-(9Z-eicosenyl)-2-(6E,8Z,11Z,14Z-eicosatetraenoyl)-3-heptacosanoyl-sn-glycerol
LM ID
LMGL0302AP0X
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1048.976175
Formula
C70H128O5
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)
SXOFBBXDDSXZNN-JHYBGFLHSA-N
InChi (Click to copy)
InChI=1S/C70H128O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-40-42-45-48-51-54-57-60-63-69(71)74-67-68(66-73-65-62-59-56-53-50-47-44-41-32-29-26-23-20-17-14-11-8-5-2)75-70(72)64-61-58-55-52-49-46-43-39-30-27-24-21-18-15-12-9-6-3/h18,21,27,30,32,41,43,46,49,52,68H,4-17,19-20,22-26,28-29,31,33-40,42,44-45,47-48,50-51,53-67H2,1-3H3/b21-18-,30-27-,41-32-,46-43-,52-49+/t68-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCC/C=C/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCC/C=C\CCCCCCCCCC

References

Other Databases