In-Silico Structure Database (LMISSD)

Common Name
DG(18:4(6Z,9Z,12Z,15Z)/22:0/0:0)
Systematic Name
1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-docosanoyl-sn-glycerol
LM ID
LMGL02010515
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
672.569275
Formula
C43H76O5
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)
GIMCDLCIXKQLOR-NPZKRYRUSA-N
InChi (Click to copy)
InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,27,29,41,44H,3-5,7,9-11,13,15-17,19-22,24-26,28,30-40H2,1-2H3/b8-6-,14-12-,23-18-,29-27-/t41-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 780.57
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 13.48
Molar Refractivity 206.60