In-Silico Structure Database (LMISSD)

Common Name
DG(17:0/20:4(5Z,8Z,11Z,14Z)/0:0)
Systematic Name
1-heptadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL02010085
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
630.522325
Formula
C40H70O5
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)
DQPQGEVEXWVREX-PTIMRMKBSA-N
InChi (Click to copy)
InChI=1S/C40H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,38,41H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3/b13-11-,19-17-,23-21-,29-27-/t38-/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(CCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 728.67
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 12.31
Molar Refractivity 192.75