In-Silico Structure Database (LMISSD)

Common Name
TG(35:0/36:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-pentatriacontanoyl-2-hexatriacontanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301KXZ8
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1425.346690
Formula
C96H176O6
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)
VBEZKQFGLFLFEC-NOOPWQKUSA-N
InChi (Click to copy)
InChI=1S/C96H176O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-46-48-50-52-54-56-58-60-63-66-69-72-75-78-81-84-87-90-96(99)102-93(91-100-94(97)88-85-82-79-76-73-70-67-64-61-33-30-27-24-21-18-15-12-9-6-3)92-101-95(98)89-86-83-80-77-74-71-68-65-62-59-57-55-53-51-49-47-45-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,61,64,70,73,79,82,93H,4-8,10-11,13-17,19-20,22-26,28-29,31-60,62-63,65-69,71-72,74-78,80-81,83-92H2,1-3H3/b12-9-,21-18-,30-27-,64-61-,73-70-,82-79-/t93-/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(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases