In-Silico Structure Database (LMISSD)

Common Name
TG(28:0/20:4(7E,10E,13E,16E)/20:4(5Z,8Z,11Z,13E))
Systematic Name
1-octacosanoyl-2-(7E,10E,13E,16E-eicosatetraenoyl)-3-(5Z,8Z,11Z,13E-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301JUU6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1070.924140
Formula
C71H122O6
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)
VBGAHNFJEJPKLV-BNYUMLJCSA-N
InChi (Click to copy)
InChI=1S/C71H122O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-41-43-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-44-40-30-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-39-29-26-23-20-17-14-11-8-5-2/h12,15,20-21,23-24,26,29-30,40,42,45,47,50-51,54,68H,4-11,13-14,16-19,22,25,27-28,31-39,41,43-44,46,48-49,52-53,55-67H2,1-3H3/b15-12+,23-20+,24-21+,29-26-,40-30+,45-42-,50-47+,54-51-/t68-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\CCCCCC)[C@]([H])(OC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases