In-Silico Structure Database (LMISSD)

Common Name
DG(18:1(9Z)/20:3(8Z,11Z,14Z)/0:0)
Systematic Name
1-(9Z-octadecenoyl)-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL02010110
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
644.537975
Formula
C41H72O5
Predict MS/MS spectrum ([M+NH4]+)
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Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Diradylglycerols [GL02]
Diacylglycerols [GL0201]

String Representations

InChiKey (Click to copy)
LRJPBKAIKLUOIQ-MBIZCETBSA-N
InChi (Click to copy)
InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,39,42H,3-10,12,14-16,20,23,25-38H2,1-2H3/b13-11-,19-17-,21-18-,24-22-/t39-/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\CCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 745.97
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 12.70
Molar Refractivity 197.37