In-Silico Structure Database (LMISSD)
Common Name
DG(12:0/22:4(7Z,10Z,13Z,16Z)/0:0)
Systematic Name
1-dodecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL02010351
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
588.475375
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerolipids [GL]
Diradylglycerols [GL02]
Diacylglycerols [GL0201]
String Representations
InChiKey (Click to copy)
FOHKRLPKUKMHMX-BCSABKBQSA-N
InChi (Click to copy)
InChI=1S/C37H64O5/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/h11,13,15-16,18-19,21-22,35,38H,3-10,12,14,17,20,23-34H2,1-2H3/b13-11-,16-15-,19-18-,22-21-/t35-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
0
Aromatic Rings
0
Rotatable Bonds
32
Van der Waals Molecular Volume
676.77
Topological Polar Surface Area
72.83
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
5
logP
11.14
Molar Refractivity
178.90