In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(2E,4E)/20:4(6E,8Z,11Z,14Z)/26:2(5E,9Z))
Systematic Name
1-(2E,4E-octadecadienoyl)-2-(6E,8Z,11Z,14Z-eicosatetraenoyl)-3-(5Z,9E-hexacosadienoyl)-sn-glycerol
LM ID
LMGL0301CWZH
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
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)
SUMNUPMGAQKVMY-HJYJZDLASA-N
InChi (Click to copy)
InChI=1S/C67H114O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-37-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-36-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,37,39-40,43,46,48-51,53,56,59,64H,4-16,18-19,21-25,27-28,30-36,38,41-42,44-45,47,52,54-55,57-58,60-63H2,1-3H3/b20-17-,29-26-,39-37-,43-40-,49-46+,51-48+,53-50+,59-56+/t64-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCC/C=C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(/C=C/C=C/CCCCCCCCCCCCC)=O

References

Other Databases