In-Silico Structure Database (LMISSD)

Common Name
DG(20:3(8Z,11Z,14Z)/22:4(7Z,10Z,13Z,16Z)/0:0)
Systematic Name
1-(8Z,11Z,14Z-eicosatrienoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL02010262
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
694.553625
Formula
C45H74O5
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Diradylglycerols [GL02]
Diacylglycerols [GL0201]

String Representations

InChiKey (Click to copy)
IUQSOYMQPQLRSB-QZEAQCGLSA-N
InChi (Click to copy)
InChI=1S/C45H74O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24-25,27-28,30,43,46H,3-10,15-16,21,23,26,29,31-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-/t43-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCC/C=C\C/C=C\C/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 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 807.25
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 13.59
Molar Refractivity 215.55