In-Silico Structure Database (LMISSD)

Common Name
TG(22:6(4Z,7Z,10Z,12E,16Z,19Z)/37:0/35:0)
Systematic Name
1-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-2-heptatriacontanoyl-3-pentatriacontanoyl-sn-glycerol
LM ID
LMGL0301HZRU
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)
HPPOYGKHQFKOBM-GXHJMGAQSA-N
InChi (Click to copy)
InChI=1S/C97H178O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-46-48-49-51-53-55-57-59-61-64-67-70-73-76-79-82-85-88-91-97(100)103-94(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)93-102-96(99)90-87-84-81-78-75-72-69-66-63-60-58-56-54-52-50-47-45-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/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-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O

References

Other Databases