In-Silico Structure Database (LMISSD)

Common Name
TG(O-18:1(11Z)/18:1(7Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-(11Z-octadecenyl)-2-(7Z-octadecenoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL030292DY
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
864.757075
Formula
C57H100O5
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)
VTHODZGAPDDNKX-LQONYTJKSA-N
InChi (Click to copy)
InChI=1S/C57H100O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,19-20,22,26,29,33,35-36,38,55H,4-7,9-10,12-16,18,21,23-25,27-28,30-32,34,37,39-54H2,1-3H3/b11-8-,20-17-,22-19-,29-26-,36-33-,38-35-/t55-/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(CCCCC/C=C\CCCCCCCCCC)=O)COCCCCCCCCCC/C=C\CCCCCC

References

Other Databases