In-Silico Structure Database (LMISSD)

Common Name
TG(P-18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:1(4E))
Systematic Name
1-(1Z,11Z-octadecadienyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(4E-octadecenoyl)-sn-glycerol
LM ID
LMGL030494YR
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
914.772725
Formula
C61H102O5
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)
STSGHSPDVDUQRV-GLRRMVRYSA-N
InChi (Click to copy)
InChI=1S/C61H102O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)58-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h7,10,16,19-20,23,25,28,31-32,37,40,45-46,48-49,53,56,59H,4-6,8-9,11-15,17-18,21-22,24,26-27,29-30,33-36,38-39,41-44,47,50-52,54-55,57-58H2,1-3H3/b10-7-,19-16-,23-20-,28-25-,32-31-,40-37-,48-45+,49-46-,56-53-/t59-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C/CCCCCCCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCC/C=C\CCCCCC

References

Other Databases