In-Silico Structure Database (LMISSD)

Common Name
TG(20:1(13E)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:1(15Z))
Systematic Name
1-(13E-eicosenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(15Z-tetracosenoyl)-sn-glycerol
LM ID
LMGL0301EZ3R
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1042.892840
Formula
C69H118O6
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)
NROBQJHQWIYCNM-VBQPDNHUSA-N
InChi (Click to copy)
InChI=1S/C69H118O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20-21,24-26,28-29,35,39,45,48,54,57,66H,4-7,9-10,12-16,18-19,22-23,27,30-34,36-38,40-44,46-47,49-53,55-56,58-65H2,1-3H3/b11-8-,20-17-,24-21+,28-25-,29-26-,39-35-,48-45-,57-54-/t66-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCC/C=C/CCCCCC)=O

References

Other Databases