In-Silico Structure Database (LMISSD)

Common Name
TG(20:1(11Z)/20:3(8Z,11Z,14Z)/24:4(5Z,8Z,11Z,14Z))
Systematic Name
1-(11Z-eicosenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-sn-glycerol
LM ID
LMGL0301ETRJ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1014.861540
Formula
C67H114O6
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)
RHRLIUBRFGMJIA-CDEWFRLOSA-N
InChi (Click to copy)
InChI=1S/C67H114O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-37-39-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-40-36-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2/h18,21,26-31,33-34,39-40,42-43,48,51,64H,4-17,19-20,22-25,32,35-38,41,44-47,49-50,52-63H2,1-3H3/b21-18-,29-26-,30-27-,31-28-,34-33-,42-39-,43-40-,51-48-/t64-/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(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases