In-Silico Structure Database (LMISSD)

Common Name
DG(16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
Systematic Name
1-(9Z-hexadecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol
LM ID
LMGL02010086
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
612.475375
Formula
C39H64O5
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)
MUYDIVLBRBWUDW-JCIONVESSA-N
InChi (Click to copy)
InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,26,28,37,40H,3-4,6,8-10,12,15,19,21,23-25,27,29-36H2,1-2H3/b7-5-,13-11-,16-14-,18-17-,22-20-,28-26-/t37-/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(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 706.09
Topological Polar Surface Area 72.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 11.47
Molar Refractivity 187.94