In-Silico Structure Database (LMISSD)

Common Name
DG(14:1(9Z)/18:0/0:0)
Systematic Name
1-(9Z-tetradecenoyl)-2-octadecanoyl-sn-glycerol
LM ID
LMGL02010407
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
566.491025
Formula
C35H66O5
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)
PAHKOLCUPPSBEU-ZUMVFQCASA-N
InChi (Click to copy)
InChI=1S/C35H66O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12,33,36H,3-9,11,13-32H2,1-2H3/b12-10-/t33-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 650.09
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 11.03
Molar Refractivity 169.95