In-Silico Structure Database (LMISSD)

Common Name
DG(13:0/20:3(8Z,11Z,14Z)/0:0)
Systematic Name
1-tridecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL02010367
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
576.475375
Formula
C36H64O5
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)
PPNKTYNMOMMATJ-LTVPGVCESA-N
InChi (Click to copy)
InChI=1S/C36H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,34,37H,3-10,12,14-15,18,21-33H2,1-2H3/b13-11-,17-16-,20-19-/t34-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 662.11
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 10.97
Molar Refractivity 174.38