In-Silico Structure Database (LMISSD)

Common Name
TG(P-20:1(11Z)/18:2(2E,4E)/18:3(9Z,12Z,15Z))
Systematic Name
1-(1Z,11Z-eicosadienyl)-2-(2E,4E-octadecadienoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol
LM ID
LMGL0304AI45
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
890.772725
Formula
C59H102O5
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]
1Z-alkenyldiacylglycerols [GL0304]

String Representations

InChiKey (Click to copy)
YIJWVJXZYJLODS-SNYXXGIBSA-N
InChi (Click to copy)
InChI=1S/C59H102O5/c1-4-7-10-13-16-19-22-25-28-29-30-33-36-39-42-45-48-51-54-62-55-57(64-59(61)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)56-63-58(60)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-26,28,31,44,47,50-51,53-54,57H,4-7,9-10,12-16,18-19,21-24,27,29-30,32-43,45-46,48-49,52,55-56H2,1-3H3/b11-8-,20-17-,28-25-,31-26-,47-44+,53-50+,54-51-/t57-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(/C=C/C=C/CCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCCCCCC

References

Other Databases