In-Silico Structure Database (LMISSD)

Common Name
TG(29:0/35:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-nonacosanoyl-2-pentatriacontanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301J11R
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1327.237140
Formula
C89H162O6
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)
GOOUUDKTJVAWTI-UWCPNMPWSA-N
InChi (Click to copy)
InChI=1S/C89H162O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-43-44-45-46-47-49-51-53-56-59-62-65-68-71-74-77-80-83-89(92)95-86(84-93-87(90)81-78-75-72-69-66-63-60-57-54-33-30-27-24-21-18-15-12-9-6-3)85-94-88(91)82-79-76-73-70-67-64-61-58-55-52-50-48-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,54,57,63,66,72,75,86H,4-8,10-11,13-17,19-20,22-26,28-29,31-53,55-56,58-62,64-65,67-71,73-74,76-85H2,1-3H3/b12-9-,21-18-,30-27-,57-54-,66-63-,75-72-/t86-/m0/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases