In-Silico Structure Database (LMISSD)

Common Name
TG(33:0/34:0/20:4(5Z,8Z,10E,14Z))
Systematic Name
1-tritriacontanoyl-2-tetratriacontanoyl-3-(5Z,8Z,10E,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301KM8I
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1345.284090
Formula
C90H168O6
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)
AKSVYCCNJUONBD-NWAYCNECSA-N
InChi (Click to copy)
InChI=1S/C90H168O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-47-49-51-53-55-57-60-63-66-69-72-75-78-81-84-90(93)96-87(85-94-88(91)82-79-76-73-70-67-64-61-58-30-27-24-21-18-15-12-9-6-3)86-95-89(92)83-80-77-74-71-68-65-62-59-56-54-52-50-48-46-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,30,58,61,64,70,73,87H,4-17,19-20,22-29,31-57,59-60,62-63,65-69,71-72,74-86H2,1-3H3/b21-18-,58-30+,64-61-,73-70-/t87-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C=C\CC/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases