In-Silico Structure Database (LMISSD)
Common Name
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,11Z)/27:0)
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(9Z,11Z-octadecadienoyl)-3-heptacosanoyl-sn-glycerol
LM ID
LMGL0301H1Q3
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1056.908490
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]
String Representations
InChiKey (Click to copy)
XWMBUHQEPAPHJT-QPBBEFGOSA-N
InChi (Click to copy)
InChI=1S/C70H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-38-40-43-45-48-51-54-57-60-63-69(72)75-66-67(76-70(73)64-61-58-55-52-49-46-41-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-42-39-37-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20-21,24,26-27,29,37,39,41,44,47,53,56,67H,4-7,9-10,12-16,18-19,22-23,25,28,30-36,38,40,42-43,45-46,48-52,54-55,57-66H2,1-3H3/b11-8-,20-17-,24-21-,29-26-,39-37-,41-27-,47-44-,56-53-/t67-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C=C/CCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O