In-Silico Structure Database (LMISSD)

Common Name
TG(39:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/29:0)
Systematic Name
1-nonatriacontanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-nonacosanoyl-sn-glycerol
LM ID
LMGL0301LHZX
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1383.299740
Formula
C93H170O6
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)
WCUWOGBHXCAFHT-CIXQLTOZSA-N
InChi (Click to copy)
InChI=1S/C93H170O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-43-44-45-46-47-48-49-50-51-53-55-57-60-62-65-68-71-74-77-80-83-86-92(95)98-89-90(99-93(96)87-84-81-78-75-72-69-66-63-58-33-30-27-24-21-18-15-12-9-6-3)88-97-91(94)85-82-79-76-73-70-67-64-61-59-56-54-52-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,58,63,69,72,78,81,90H,4-8,10-11,13-17,19-20,22-26,28-29,31-57,59-62,64-68,70-71,73-77,79-80,82-89H2,1-3H3/b12-9-,21-18-,30-27-,63-58-,72-69-,81-78-/t90-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases