In-Silico Structure Database (LMISSD)

Common Name
TG(17:1(9Z)/26:2(5E,9Z)/20:3(8Z,11Z,14Z))
Systematic Name
1-(9Z-heptadecenoyl)-2-(5Z,9E-hexacosadienoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL0301A6EA
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1004.877190
Formula
C66H116O6
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)
IKGHQTXOBKCUNX-WAXVRZPASA-N
InChi (Click to copy)
InChI=1S/C66H116O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-37-39-42-45-48-51-54-57-60-66(69)72-63(61-70-64(67)58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-36-29-26-23-20-17-14-11-8-5-2/h17,20,24,26-27,29,37-39,41,48,51,63H,4-16,18-19,21-23,25,28,30-36,40,42-47,49-50,52-62H2,1-3H3/b20-17-,27-24-,29-26-,39-37-,41-38-,51-48+/t63-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O

References

Other Databases