LIPID MAPS

In-Silico Structure Database (LMISSD)

Common Name

TG(22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))

Systematic Name

1-docosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol

LM ID

LMGL03012592

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

1034.830240

Formula

C₆₉H₁₁₀O₆

Predict MS/MS spectrum ([M+NH4]+)

Download as...

MDLMOL SDF CSV TSV PNG

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)

DIGZZZAVYYZPCI-RUGXTEGNSA-N

InChi (Click to copy)

InChI=1S/C69H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30,34,36-37,39,43,45-46,48,52,54-55,57,66H,4-6,8,11,13-15,17,20,22-24,26,29,31-33,35,38,40-42,44,47,49-51,53,56,58-65H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,37-34-,39-36-,46-43-,48-45-,55-52-,57-54-/t66-/m0/s1

SMILES (Click to copy)

C(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCCCC)=O