In-Silico Structure Database (LMISSD)

Common Name
DG(13:0/20:4(5Z,8Z,11Z,14Z)/0:0)
Systematic Name
1-tridecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL02010368
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
574.459725
Formula
C36H62O5
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)
FWGIBVDRTLDAHU-SQPUOAHRSA-N
InChi (Click to copy)
InChI=1S/C36H62O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,23,25,34,37H,3-10,12,14-15,18,21-22,24,26-33H2,1-2H3/b13-11-,17-16-,20-19-,25-23-/t34-/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(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 659.47
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 10.75
Molar Refractivity 174.28