In-Silico Structure Database (LMISSD)

Common Name
TG(24:4(5Z,8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z)/14:1(9Z))
Systematic Name
1-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(9Z-tetradecenoyl)-sn-glycerol
LM ID
LMGL0301IOOZ
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)
IXRPGSAWTOAYIC-APDYAXJLSA-N
InChi (Click to copy)
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-34-36-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-37-35-32-29-27-25-23-20-17-14-11-8-5-2/h15,17-18,20,25-28,31-33,35-36,38-39,42,44,47,60H,4-14,16,19,21-24,29-30,34,37,40-41,43,45-46,48-59H2,1-3H3/b18-15-,20-17-,27-25-,28-26-,33-31-,35-32-,38-36-,42-39-,47-44-/t60-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\CCCC)[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)=O

References

Other Databases