In-Silico Structure Database (LMISSD)

Common Name
TG(16:1(9Z)/20:4(5Z,8Z,11Z,13E)/24:4(5Z,8Z,11Z,14Z))
Systematic Name
1-(9Z-hexadecenoyl)-2-(5Z,8Z,11Z,13E-eicosatetraenoyl)-3-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-sn-glycerol
LM ID
LMGL0301AUFP
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
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Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
MJRKFZBXEBIIEP-UNRDZJMZSA-N
InChi (Click to copy)
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-28-26-23-20-17-14-11-8-5-2/h20-21,23-24,26-29,31-32,35-36,38-39,44-45,47-48,60H,4-19,22,25,30,33-34,37,40-43,46,49-59H2,1-3H3/b23-20+,24-21-,28-26-,29-27-,32-31-,38-35-,39-36-,47-44-,48-45-/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(CCC/C=C\C/C=C\C/C=C\C=C\CCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases