In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(13Z)/31:0/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(13Z-octadecenoyl)-2-hentriacontanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL0301BXFM
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)
MUKIHHOSNNCDOG-FLOZQHQQSA-N
InChi (Click to copy)
InChI=1S/C74H132O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-42-44-47-50-53-56-59-62-65-68-74(77)80-71(69-78-72(75)66-63-60-57-54-51-48-45-27-24-21-18-15-12-9-6-3)70-79-73(76)67-64-61-58-55-52-49-46-43-41-31-29-26-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,26,29,41,43,49,52,71H,4-7,9-10,12-14,16,19,21-25,27-28,30-40,42,44-48,50-51,53-70H2,1-3H3/b11-8-,18-15-,20-17-,29-26-,43-41-,52-49-/t71-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\CCCC)=O

References

Other Databases