In-Silico Structure Database (LMISSD)

Common Name
TG(38:0/34:0/22:6(4Z,7Z,10Z,12E,16Z,19Z))
Systematic Name
1-octatriacontanoyl-2-tetratriacontanoyl-3-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301LDTO
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1439.362340
Formula
C97H178O6
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)
XMUVFQVONRWJBC-WKROEIQGSA-N
InChi (Click to copy)
InChI=1S/C97H178O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-46-47-48-49-51-52-54-56-58-60-63-66-69-72-75-78-81-84-87-90-96(99)102-93-94(92-101-95(98)89-86-83-80-77-74-71-68-65-62-33-30-27-24-21-18-15-12-9-6-3)103-97(100)91-88-85-82-79-76-73-70-67-64-61-59-57-55-53-50-45-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,30,33,62,65,71,74,80,83,94H,4-8,10-11,13-17,19-20,22-29,31-32,34-61,63-64,66-70,72-73,75-79,81-82,84-93H2,1-3H3/b12-9-,21-18-,33-30+,65-62-,74-71-,83-80-/t94-/m0/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases