In-Silico Structure Database (LMISSD)

Common Name
TG(14:1(9Z)/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(9Z-hexadecenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL03014677
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
846.673740
Formula
C55H90O6
Predict MS/MS spectrum ([M+NH4]+)
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Main

Classification

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

String Representations

InChiKey (Click to copy)
CXMIOWMHEHIKQH-STKQNTNBSA-N
InChi (Click to copy)
InChI=1S/C55H90O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2/h7,10,15-16,18-20,23-25,27-28,31,33,39,42,52H,4-6,8-9,11-14,17,21-22,26,29-30,32,34-38,40-41,43-51H2,1-3H3/b10-7-,18-15-,19-16-,23-20-,25-24-,28-27-,33-31-,42-39-/t52-/m1/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(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 983.76
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.05
Molar Refractivity 261.94