In-Silico Structure Database (LMISSD)

Common Name
TG(20:3(8Z,11Z,14Z)/21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(8Z,11Z,14Z-eicosatrienoyl)-2-heneicosanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL03012406
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
998.830240
Formula
C66H110O6
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)
OZHVNHUQPYETOR-CFSBMVPXSA-N
InChi (Click to copy)
InChI=1S/C66H110O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,30,33,36-37,40-41,44,50,53,63H,4-6,8-9,11-15,17,20,22-24,26,29,31-32,34-35,38-39,42-43,45-49,51-52,54-62H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,30-27-,36-33-,40-37-,44-41-,53-50-/t63-/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(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 72
Rings 0
Aromatic Rings 0
Rotatable Bonds 56
Van der Waals Molecular Volume 1171.42
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 21.12
Molar Refractivity 312.63