In-Silico Structure Database (LMISSD)

Common Name
TG(39:0/20:4(5E,8E,11E,14E)/26:2(5Z,9E))
Systematic Name
1-nonatriacontanoyl-2-(5E,8E,11E,14E-eicosatetraenoyl)-3-(5Z,9E-hexacosadienoyl)-sn-glycerol
LM ID
LMGL0301LG08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1313.221490
Formula
C88H160O6
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)
RAEKQMOLEURAQD-VIGKCREOSA-N
InChi (Click to copy)
InChI=1S/C88H160O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-39-40-41-42-43-44-45-46-47-48-49-51-53-55-58-60-63-66-69-72-75-78-81-87(90)93-84-85(94-88(91)82-79-76-73-70-67-64-61-56-30-27-24-21-18-15-12-9-6-3)83-92-86(89)80-77-74-71-68-65-62-59-57-54-52-50-36-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,57,59,61,64,68,70-71,73,85H,4-17,19-20,22-26,28-29,31-56,58,60,62-63,65-67,69,72,74-84H2,1-3H3/b21-18+,30-27+,59-57+,64-61+,71-68-,73-70+/t85-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\CC/C=C/CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases