In-Silico Structure Database (LMISSD)

O O O H O OH
Common Name
DG(12:0/20:0/0:0)
Systematic Name
1-dodecanoyl-2-eicosanoyl-sn-glycerol
LM ID
LMGL02010340
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
568.506675
Formula
C35H68O5
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)
FPFLGKVHJYXPLJ-XIFFEERXSA-N
InChi (Click to copy)
InChI=1S/C35H68O5/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/h33,36H,3-32H2,1-2H3/t33-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 652.73
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 11.25
Molar Refractivity 170.04