In-Silico Structure Database (LMISSD)

Common Name
TG(22:1(13Z)/20:2(11Z,14Z)/15:0)
Systematic Name
1-(13Z-docosenoyl)-2-(11Z,14Z-eicosadienoyl)-3-pentadecanoyl-sn-glycerol
LM ID
LMGL0301G6KT
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
926.830240
Formula
C60H110O6
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)
NQJNQELUHIIOLU-JTTJBIHXSA-N
InChi (Click to copy)
InChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,57H,4-16,18-19,21-24,29-56H2,1-3H3/b20-17-,27-25-,28-26-/t57-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases