In-Silico Structure Database (LMISSD)

Common Name
DG(18:3(6Z,9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
Systematic Name
1-(6Z,9Z,12Z-octadecatrienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol
LM ID
LMGL02010489
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
636.475375
Formula
C41H64O5
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)
PLDSBOAPEPTUPX-VFFLDVDJSA-N
InChi (Click to copy)
InChI=1S/C41H64O5/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/h5,7,11-14,17-19,21-22,24-25,27-28,30,39,42H,3-4,6,8-10,15-16,20,23,26,29,31-38H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t39-/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(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 735.41
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 11.80
Molar Refractivity 196.99