In-Silico Structure Database (LMISSD)

Common Name
TG(O-16:0/37:0/22:5(4Z,7Z,10Z,13Z,16Z))
Systematic Name
1-hexadecyl-2-heptatriacontanoyl-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL03029KRN
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1161.101375
Formula
C78H144O5
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]
Alkyldiacylglycerols [GL0302]

String Representations

InChiKey (Click to copy)
DVVAQKKCWNJPKW-SBYJKUIDSA-N
InChi (Click to copy)
InChI=1S/C78H144O5/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-57-60-63-66-69-72-78(80)83-76(74-81-73-70-67-64-61-58-55-27-24-21-18-15-12-9-6-3)75-82-77(79)71-68-65-62-59-56-53-51-49-47-31-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,47,49,53,56,62,65,76H,4-16,18-19,21-25,27-28,30-46,48,50-52,54-55,57-61,63-64,66-75H2,1-3H3/b20-17-,29-26-,49-47-,56-53-,65-62-/t76-/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(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases