In-Silico Structure Database (LMISSD)

Common Name
TG(22:4(7Z,10Z,13Z,16Z)/14:1(9Z)/24:4(5Z,8Z,11Z,14Z))
Systematic Name
1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-2-(9Z-tetradecenoyl)-3-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-sn-glycerol
LM ID
LMGL0301HE0F
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
956.783290
Formula
C63H104O6
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]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
KXSXAOOIZYRVLZ-ILINBPJNSA-N
InChi (Click to copy)
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-35-37-39-42-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-40-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-29-27-25-23-20-17-14-11-8-5-2/h15,17-18,20,25-28,31-34,37-39,41,44,47,60H,4-14,16,19,21-24,29-30,35-36,40,42-43,45-46,48-59H2,1-3H3/b18-15-,20-17-,27-25-,28-26-,33-31-,34-32-,39-37-,41-38-,47-44-/t60-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases