In-Silico Structure Database (LMISSD)

Common Name
DG(16:0/20:3(8Z,11Z,14Z)/0:0)
Systematic Name
1-hexadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL02010062
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
618.522325
Formula
C39H70O5
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)
XYIQDUUJTXPBFG-JKUSIIDJSA-N
InChi (Click to copy)
InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,37,40H,3-10,12,14-16,19,21,23-36H2,1-2H3/b13-11-,18-17-,22-20-/t37-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 714.01
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 12.14
Molar Refractivity 188.23