In-Silico Structure Database (LMISSD)

Common Name
TG(22:5(4Z,7Z,10Z,13Z,16Z)/26:2(5E,9Z)/38:0)
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-2-(5Z,9E-hexacosadienoyl)-3-octatriacontanoyl-sn-glycerol
LM ID
LMGL0301HOA8
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1325.221490
Formula
C89H160O6
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)
KJXZIGQJWLCJMP-VUSIMJPZSA-N
InChi (Click to copy)
InChI=1S/C89H160O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-39-40-41-42-43-44-45-46-47-48-49-51-52-55-58-61-64-67-70-73-76-79-82-88(91)94-85-86(84-93-87(90)81-78-75-72-69-66-63-60-57-54-33-30-27-24-21-18-15-12-9-6-3)95-89(92)83-80-77-74-71-68-65-62-59-56-53-50-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,54,57,59,62-63,66,71-72,74-75,86H,4-17,19-20,22-26,28-29,31-53,55-56,58,60-61,64-65,67-70,73,76-85H2,1-3H3/b21-18-,30-27-,57-54-,62-59-,66-63-,74-71+,75-72-/t86-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases