In-Silico Structure Database (LMISSD)

Common Name
TG(20:2(5Z,8Z)/22:5(4Z,7Z,10Z,13Z,16Z)/17:0)
Systematic Name
1-(5Z,8Z-eicosadienoyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-3-heptadecanoyl-sn-glycerol
LM ID
LMGL0301FFTI
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
946.798940
Formula
C62H106O6
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)
HSQDLIWJCVYZRF-NFBVATORSA-N
InChi (Click to copy)
InChI=1S/C62H106O6/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(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,31,33-34,37-38,41,43,46-47,50,59H,4-15,17-18,20-24,26-27,29-30,32,35-36,39-40,42,44-45,48-49,51-58H2,1-3H3/b19-16-,28-25-,33-31-,37-34-,41-38-,46-43-,50-47-/t59-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCC/C=C\C/C=C\CCCCCCCCCCC)=O

References

Other Databases