In-Silico Structure Database (LMISSD)

Common Name
TG(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:4(5Z,8Z,11Z,14Z))
Systematic Name
1-(6Z,9Z,12Z-octadecatrienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-sn-glycerol
LM ID
LMGL0301DTKW
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1004.783290
Formula
C67H104O6
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)
KFWCMJKHGJPKKU-OPSYGSNUSA-N
InChi (Click to copy)
InChI=1S/C67H104O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-60-66(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)61-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26-30,33-35,37-39,42-44,46-48,51-52,55,64H,4-7,9-10,12-16,19,22-25,31-32,36,40-41,45,49-50,53-54,56-63H2,1-3H3/b11-8-,20-17-,21-18-,29-26-,30-28-,35-33-,37-34-,38-27-,42-39-,46-43-,47-44-,51-48-,55-52-/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(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases