In-Silico Structure Database (LMISSD)

Common Name
TG(14:0/18:4(6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-tetradecanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL03012796
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
818.642440
Formula
C53H86O6
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)
VGLBRUBGQDUOQL-XKAMHVPISA-N
InChi (Click to copy)
InChI=1S/C53H86O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,31-32,34-35,50H,4-6,9,12-15,18,21-23,28-30,33,36-49H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,34-31-,35-32-/t50-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 949.16
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 16.27
Molar Refractivity 252.71