In-Silico Structure Database (LMISSD)

Common Name
TG(14:1(9Z)/13:0/14:0)
Systematic Name
1-(9Z-tetradecenoyl)-2-tridecanoyl-3-tetradecanoyl-sn-glycerol
LM ID
LMGL03019014
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
706.611140
Formula
C44H82O6
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)
BULXWXLQADWHQX-VYUINTJUSA-N
InChi (Click to copy)
InChI=1S/C44H82O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-42(45)48-39-41(50-44(47)38-35-32-29-24-21-18-15-12-9-6-3)40-49-43(46)37-34-31-28-26-23-20-17-14-11-8-5-2/h13,16,41H,4-12,14-15,17-40H2,1-3H3/b16-13-/t41-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases