In-Silico Structure Database (LMISSD)

Common Name
TG(29:0/20:2(11Z,14Z)/13:0)
Systematic Name
1-nonacosanoyl-2-(11Z,14Z-eicosadienoyl)-3-tridecanoyl-sn-glycerol
LM ID
LMGL0301JZKL
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
998.924140
Formula
C65H122O6
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)
FCNRKPKFFBUXJS-KBDNDAGJSA-N
InChi (Click to copy)
InChI=1S/C65H122O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-34-35-36-38-39-41-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-42-40-37-27-25-23-20-17-14-11-8-5-2/h17,20,25,27,62H,4-16,18-19,21-24,26,28-61H2,1-3H3/b20-17-,27-25-/t62-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases