In-Silico Structure Database (LMISSD)

Common Name
TG(22:0/22:1(13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-docosanoyl-2-(13Z-docosenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL03012544
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1044.908490
Formula
C69H120O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
IFMIAHSJSBQVHF-XOOXOWNBSA-N
InChi (Click to copy)
InChI=1S/C69H120O6/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/h7,10,16,19,25,27-28,30,34,37,43,46,52,55,66H,4-6,8-9,11-15,17-18,20-24,26,29,31-33,35-36,38-42,44-45,47-51,53-54,56-65H2,1-3H3/b10-7-,19-16-,28-25-,30-27-,37-34-,46-43-,55-52-/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(CCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 0
Aromatic Rings 0
Rotatable Bonds 61
Van der Waals Molecular Volume 1228.60
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 22.74
Molar Refractivity 326.67