In-Silico Structure Database (LMISSD)

Common Name
TG(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(7E,10E,13E,16E))
Systematic Name
1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301GRVQ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
972.720690
Formula
C65H96O6
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)
NMTBGDXQZJRWRN-QURVVTDTSA-N
InChi (Click to copy)
InChI=1S/C65H96O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h7-8,10-12,15-17,19-21,24-26,28-30,32,34-36,39-41,43-45,48,50,53,62H,4-6,9,13-14,18,22-23,27,31,33,37-38,42,46-47,49,51-52,54-61H2,1-3H3/b10-7-,11-8-,15-12+,19-16-,20-17-,24-21+,28-25-,29-26-,34-30+,35-32-,39-36-,43-40+,44-41-,48-45-,53-50-/t62-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases