In-Silico Structure Database (LMISSD)

Common Name
DG(20:3(8Z,11Z,14Z)/22:2(13Z,16Z)/0:0)
Systematic Name
1-(8Z,11Z,14Z-eicosatrienoyl)-2-(13Z,16Z-docosadienoyl)-sn-glycerol
LM ID
LMGL02010254
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
698.584925
Formula
C45H78O5
Predict MS/MS spectrum ([M+NH4]+)
Download as...
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)
VBCNGJAQJONNNF-PMMDLJHQSA-N
InChi (Click to copy)
InChI=1S/C45H78O5/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/h11-14,17-20,25,27,43,46H,3-10,15-16,21-24,26,28-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,27-25-/t43-/m0/s1
SMILES (Click to copy)
OC[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 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 812.53
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 14.03
Molar Refractivity 215.74