In-Silico Structure Database (LMISSD)

Common Name
DG(17:0/22:1(13Z)/0:0)
Systematic Name
1-heptadecanoyl-2-(13Z-docosenoyl)-sn-glycerol
LM ID
LMGL02010125
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
664.600575
Formula
C42H80O5
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
QCSRMDUWBDLDPX-ZDCDWMJCSA-N
InChi (Click to copy)
InChI=1S/C42H80O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h17,19,40,43H,3-16,18,20-39H2,1-2H3/b19-17-/t40-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 771.19
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 13.76
Molar Refractivity 202.27