In-Silico Structure Database (LMISSD)

Common Name
DG(12:0/16:0/0:0)
Systematic Name
1-dodecanoyl-2-hexadecanoyl-sn-glycerol
LM ID
LMGL02010331
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
512.444075
Formula
C31H60O5
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)
PMJWTCJLKHWHHE-LJAQVGFWSA-N
InChi (Click to copy)
InChI=1S/C31H60O5/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-31(34)36-29(27-32)28-35-30(33)25-23-21-19-17-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 583.53
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 9.69
Molar Refractivity 151.57