In-Silico Structure Database (LMISSD)

Common Name
DG(18:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
Systematic Name
1-(9Z-octadecenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL02010215
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
668.537975
Formula
C43H72O5
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)
OPNGKSOAWMNPIR-YZBXQAENSA-N
InChi (Click to copy)
InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,41,44H,3-4,6,8-10,12,14-16,20,24-25,27,29-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-/t41-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 775.29
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 13.03
Molar Refractivity 206.41