In-Silico Structure Database (LMISSD)

Common Name
DG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
Systematic Name
1-heneicosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL02010290
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
710.584925
Formula
C46H78O5
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
VREQAGVCMZGINR-QEBBUIBDSA-N
InChi (Click to copy)
InChI=1S/C46H78O5/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/h5,7,11,13,17,19,23,25,29,31,35,37,44,47H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-43H2,1-2H3/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-/t44-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 827.19
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 14.20
Molar Refractivity 220.26