In-Silico Structure Database (LMISSD)

Common Name
DG(21:0/22:4(7Z,10Z,13Z,16Z)/0:0)
Systematic Name
1-heneicosanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL02010279
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
714.616225
Formula
C46H82O5
Predict MS/MS spectrum ([M+NH4]+)
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Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Diradylglycerols [GL02]
Diacylglycerols [GL0201]

String Representations

InChiKey (Click to copy)
DHKKTSJTVZCIKC-OIGUOTQVSA-N
InChi (Click to copy)
InChI=1S/C46H82O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44(42-47)43-50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,44,47H,3-10,12,14-16,18,20-22,24,26-28,30,32-43H2,1-2H3/b13-11-,19-17-,25-23-,31-29-/t44-/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(CCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 832.47
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 14.65
Molar Refractivity 220.45