In-Silico Structure Database (LMISSD)

Common Name
TG(14:1(9Z)/16:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-hexadecanoyl-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL03014643
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
824.689390
Formula
C53H92O6
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)
NXTZBTICGNFHNX-BDPKWXTNSA-N
InChi (Click to copy)
InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h15-16,18-19,24-25,27,29,34,37,50H,4-14,17,20-23,26,28,30-33,35-36,38-49H2,1-3H3/b18-15-,19-16-,25-24-,29-27-,37-34-/t50-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 957.08
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 16.94
Molar Refractivity 252.99