In-Silico Structure Database (LMISSD)

Common Name
TG(21:0/20:3(5Z,8Z,11Z)/33:0)
Systematic Name
1-heneicosanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-3-tritriacontanoyl-sn-glycerol
LM ID
LMGL0301GV4N
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1165.096290
Formula
C77H144O6
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)
IWRUGFQSHWIRKU-YMIZBKTLSA-N
InChi (Click to copy)
InChI=1S/C77H144O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-42-43-44-47-49-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-50-45-30-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-46-32-29-26-23-20-17-14-11-8-5-2/h27,30,50,53,59,62,74H,4-26,28-29,31-49,51-52,54-58,60-61,63-73H2,1-3H3/b30-27-,53-50-,62-59-/t74-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases