In-Silico Structure Database (LMISSD)

Common Name
DG(20:1(11Z)/20:4(5Z,8Z,11Z,14Z)/0:0)
Systematic Name
1-(11Z-eicosenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL02010176
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
670.553625
Formula
C43H74O5
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)
NSVJKGBXOPSAKL-XZUVHLGKSA-N
InChi (Click to copy)
InChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,30,32,41,44H,3-11,13,15-16,21-23,25,27-29,31,33-40H2,1-2H3/b14-12-,19-17-,20-18-,26-24-,32-30-/t41-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 777.93
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 13.25
Molar Refractivity 206.51