In-Silico Structure Database (LMISSD)

Common Name
DG(15:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
Systematic Name
1-(9Z-pentadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL02010473
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
624.475375
Formula
C40H64O5
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)
PBTFNQHSIYCLII-WDTXVJSOSA-N
InChi (Click to copy)
InChI=1S/C40H64O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,23,25,29,31,38,41H,3-4,6,8-10,15-16,19,22,24,26-28,30,32-37H2,1-2H3/b7-5-,13-11-,14-12-,18-17-,21-20-,25-23-,31-29-/t38-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 720.75
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 11.63
Molar Refractivity 192.47