In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(13Z)/20:4(5Z,8Z,11Z,13E)/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(13Z-octadecenoyl)-2-(5Z,8Z,11Z,13E-eicosatetraenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL0301BVM0
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)
SMNJPIJSMNJQKW-LCOPRDCBSA-N
InChi (Click to copy)
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h15-16,18-20,23,25-26,28-29,31,33,36,38-39,41,45,48,60H,4-14,17,21-22,24,27,30,32,34-35,37,40,42-44,46-47,49-59H2,1-3H3/b18-15-,19-16-,23-20+,28-25-,29-26-,33-31-,39-36-,41-38-,48-45-/t60-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C=C\CCCCCC)=O)COC(CCCCCCCCCCC/C=C\CCCC)=O

References

Other Databases