In-Silico Structure Database (LMISSD)

Common Name
TG(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1,2-di-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL03012277
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
978.767640
Formula
C65H102O6
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)
DLGNQYNTHSLLTF-UGOXAYSZSA-N
InChi (Click to copy)
InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,32,35-36,38-41,43,45,47-48,50,62H,4-15,22-24,31,33-34,37,42,44,46,49,51-61H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-32-,39-36-,41-38-,43-40-,48-45-,50-47-/t62-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 0
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1146.20
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 20.06
Molar Refractivity 307.74