In-Silico Structure Database (LMISSD)

Common Name
DG(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
Systematic Name
1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL02010162
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
640.506675
Formula
C41H68O5
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)
BXVYQJJBMVVALQ-VVSMSMGFSA-N
InChi (Click to copy)
InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39,42H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39-/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(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 740.69
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 12.25
Molar Refractivity 197.18