In-Silico Structure Database (LMISSD)

OH HO H O O
Common Name
MG(12:0/0:0/0:0)
Systematic Name
1-dodecanoyl-sn-glycerol
LM ID
LMGL01010008
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
274.214410
Formula
C15H30O4
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]
Monoradylglycerols [GL01]
Monoacylglycerols [GL0101]

String Representations

InChiKey (Click to copy)
ARIWANIATODDMH-AWEZNQCLSA-N
InChi (Click to copy)
InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 300.58
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.66
Molar Refractivity 77.39