In-Silico Structure Database (LMISSD)

Common Name
DG(14:1(9Z)/20:3(8Z,11Z,14Z)/0:0)
Systematic Name
1-(9Z-tetradecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL02010415
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
588.475375
Formula
C37H64O5
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)
IUUIEXFKBNBZAX-WHJULUMISA-N
InChi (Click to copy)
InChI=1S/C37H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,35,38H,3-9,14-15,18,21-34H2,1-2H3/b12-10-,13-11-,17-16-,20-19-/t35-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 676.77
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 11.14
Molar Refractivity 178.90