In-Silico Structure Database (LMISSD)

O O H O O OH
Common Name
DG(12:0/22:0/0:0)
Systematic Name
1-dodecanoyl-2-docosanoyl-sn-glycerol
LM ID
LMGL02010347
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
596.537975
Formula
C37H72O5
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]
Diradylglycerols [GL02]
Diacylglycerols [GL0201]

String Representations

InChiKey (Click to copy)
UTGRKYOKBZCAHD-DHUJRADRSA-N
InChi (Click to copy)
InChI=1S/C37H72O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/t35-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 687.33
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 12.03
Molar Refractivity 179.27