In-Silico Structure Database (LMISSD)

Common Name
DG(12:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
Systematic Name
1-dodecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol
LM ID
LMGL02010345
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
558.428425
Formula
C35H58O5
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)
QZPACLQYECQLMP-DOPDOVNOSA-N
InChi (Click to copy)
InChI=1S/C35H58O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22,24,33,36H,3-4,6,8-10,12,14,17,20-21,23,25-32H2,1-2H3/b7-5-,13-11-,16-15-,19-18-,24-22-/t33-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 639.53
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 10.13
Molar Refractivity 169.57