In-Silico Structure Database (LMISSD)

Common Name
TG(32:0/37:0/22:6(4Z,7Z,10Z,12E,16Z,19Z))
Systematic Name
1-dotriacontanoyl-2-heptatriacontanoyl-3-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301KH4F
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1397.315390
Formula
C94H172O6
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)
WBXKZCISAFGNCA-KDEXEVOZSA-N
InChi (Click to copy)
InChI=1S/C94H172O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-45-46-47-48-50-52-54-56-58-61-64-67-70-73-76-79-82-85-88-94(97)100-91(89-98-92(95)86-83-80-77-74-71-68-65-62-59-33-30-27-24-21-18-15-12-9-6-3)90-99-93(96)87-84-81-78-75-72-69-66-63-60-57-55-53-51-49-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,30,33,59,62,68,71,77,80,91H,4-8,10-11,13-17,19-20,22-29,31-32,34-58,60-61,63-67,69-70,72-76,78-79,81-90H2,1-3H3/b12-9-,21-18-,33-30+,62-59-,71-68-,80-77-/t91-/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(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases