In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(9Z)/20:3(8Z,11Z,14Z)/26:2(5E,9Z))
Systematic Name
1-(9Z-octadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(5Z,9E-hexacosadienoyl)-sn-glycerol
LM ID
LMGL0301CRCL
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1018.892840
Formula
C67H118O6
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)
MWZWEPOYYXXCNL-JOBGOVIFSA-N
InChi (Click to copy)
InChI=1S/C67H118O6/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/h17,20,26-27,29,37-40,43,48,51,64H,4-16,18-19,21-25,28,30-36,41-42,44-47,49-50,52-63H2,1-3H3/b20-17-,29-26-,38-27-,39-37-,43-40-,51-48+/t64-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases