In-Silico Structure Database (LMISSD)

Common Name
TG(10:0/22:1(13Z)/22:5(4Z,7Z,10Z,13Z,16Z))
Systematic Name
1-decanoyl-2-(13Z-docosenoyl)-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL03019DP1
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
878.736340
Formula
C57H98O6
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)
KHNCCDHTESTGPH-VSHJEJOCSA-N
InChi (Click to copy)
InChI=1S/C57H98O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-36-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-15-12-9-6-3)63-57(60)51-48-45-42-39-37-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h16,18,22-25,28,30,34,36,41,44,54H,4-15,17,19-21,26-27,29,31-33,35,37-40,42-43,45-53H2,1-3H3/b18-16-,24-22-,25-23-,30-28-,36-34-,44-41-/t54-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCC)=O

References

Other Databases