In-Silico Structure Database (LMISSD)

Common Name
TG(20:3(8Z,11Z,14Z)/22:2(13Z,16Z)/22:2(13Z,16Z))
Systematic Name
1-(8Z,11Z,14Z-eicosatrienoyl)-2-(13Z,16Z-docosadienoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol
LM ID
LMGL03012412
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1016.877190
Formula
C67H116O6
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)
UZWPIGJREJMAMJ-ASJPDKGMSA-N
InChi (Click to copy)
InChI=1S/C67H116O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,38,41,64H,4-15,22-24,31-37,39-40,42-63H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,41-38-/t64-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 73
Rings 0
Aromatic Rings 0
Rotatable Bonds 59
Van der Waals Molecular Volume 1194.00
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 21.96
Molar Refractivity 317.44