In-Silico Structure Database (LMISSD)

O O O H O OH
Common Name
DG(12:0/20:2(11Z,14Z)/0:0)
Systematic Name
1-dodecanoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycerol
LM ID
LMGL02010342
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
564.475375
Formula
C35H64O5
Predict MS/MS spectrum ([M+NH4]+)
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Main

Classification

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

String Representations

InChiKey (Click to copy)
ROMBWMLCYZZIBF-JXLXOFGUSA-N
InChi (Click to copy)
InChI=1S/C35H64O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,33,36H,3-10,12,14,17-32H2,1-2H3/b13-11-,16-15-/t33-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 647.45
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 10.80
Molar Refractivity 169.85