In-Silico Structure Database (LMISSD)

Common Name
TG(22:2(13Z,16Z)/25:0/20:4(7E,10E,13E,16E))
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-pentacosanoyl-3-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301HDGP
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1060.939790
Formula
C70H124O6
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)
QZCXBIMVNYTLSG-SLAORGTESA-N
InChi (Click to copy)
InChI=1S/C70H124O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-37-40-43-46-49-52-55-58-61-64-70(73)76-67(65-74-68(71)62-59-56-53-50-47-44-41-38-30-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h12,15,17,20-21,24,26,29-30,38,44,47,67H,4-11,13-14,16,18-19,22-23,25,27-28,31-37,39-43,45-46,48-66H2,1-3H3/b15-12+,20-17-,24-21+,29-26-,38-30+,47-44+/t67-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases