In-Silico Structure Database (LMISSD)

Common Name
DG(20:0/21:0/0:0)
Systematic Name
1-eicosanoyl-2-heneicosanoyl-sn-glycerol
LM ID
LMGL02010189
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
694.647525
Formula
C44H86O5
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)
BJVBWJIYXIMPEF-WBCKFURZSA-N
InChi (Click to copy)
InChI=1S/C44H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42(40-45)41-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42,45H,3-41H2,1-2H3/t42-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 808.43
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 14.76
Molar Refractivity 211.59