In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(11E)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(11E-octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL0301BLUB
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
978.767640
Formula
C65H102O6
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)
PONZKPRWQCDCFJ-WOSDESQHSA-N
InChi (Click to copy)
InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-26,28-29,32-35,40-41,43-44,50,53,62H,4-6,9,12-15,18,22-23,27,30-31,36-39,42,45-49,51-52,54-61H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21+,28-25-,29-26-,34-32-,35-33-,43-40-,44-41-,53-50-/t62-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCC/C=C/CCCCCC)=O

References

Other Databases