In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(9E)/22:5(7Z,10Z,13Z,16Z,19Z)/31:0)
Systematic Name
1-(9E-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-3-hentriacontanoyl-sn-glycerol
LM ID
LMGL0301CMXP
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1117.002390
Formula
C74H132O6
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)
XVYZRAVSSQBFLE-CLBRDRIHSA-N
InChi (Click to copy)
InChI=1S/C74H132O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-42-43-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-45-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-41-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26-27,29,41,44-45,50,53,71H,4-7,9-10,12-16,18-19,21-25,28,30-40,42-43,46-49,51-52,54-70H2,1-3H3/b11-8-,20-17-,29-26-,44-41-,45-27+,53-50-/t71-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C/CCCCCCCC)=O

References

Other Databases