In-Silico Structure Database (LMISSD)
Common Name
MGDG(16:0/18:2(9Z,12Z))
Systematic Name
1-hexadecanoyl,2-(9Z,12Z-octadecadienoyl)-3-3-O-β-D-galactosyl-sn-glycerol
LM ID
LMGL05010026
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
754.559500
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerolipids [GL]
Glycosyldiradylglycerols [GL05]
Glycosyldiacylglycerols [GL0501]
String Representations
InChiKey (Click to copy)
MZJVEEJEYSKNPH-RDZLAMCQSA-N
InChi (Click to copy)
InChI=1S/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-44,47-49H,3-10,12,14-16,19-35H2,1-2H3/b13-11-,18-17-/t36-,37-,40+,41?,42?,43-/m1/s1
SMILES (Click to copy)
C(O[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
1
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
817.44
Topological Polar Surface Area
154.05
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
10
logP
11.13
Molar Refractivity
214.77