In-Silico Structure Database (LMISSD)

Common Name
TG(21:0/22:2(13Z,16Z)/14:0)
Systematic Name
1-heneicosanoyl-2-(13Z,16Z-docosadienoyl)-3-tetradecanoyl-sn-glycerol
LM ID
LMGL0301GWUB
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
928.845890
Formula
C60H112O6
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)
CIBZWYGBBLHHLS-DIDOHEOMSA-N
InChi (Click to copy)
InChI=1S/C60H112O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-54-60(63)66-57(55-64-58(61)52-49-46-43-40-37-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,57H,4-15,17-18,20-23,25,27-56H2,1-3H3/b19-16-,26-24-/t57-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases