In-Silico Structure Database (LMISSD)

Common Name
TG(20:0/20:2(11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-eicosanoyl-2-(11Z,14Z-eicosadienoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol
LM ID
LMGL03011476
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
960.814590
Formula
C63H108O6
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]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
ITVLMZZEGWPULV-LQJLQBDBSA-N
InChi (Click to copy)
InChI=1S/C63H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,30,34,37,43,46,60H,4-6,8-9,11-15,17,20,22-24,26,29,31-33,35-36,38-42,44-45,47-59H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,30-27-,37-34-,46-43-/t60-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 0
Aromatic Rings 0
Rotatable Bonds 55
Van der Waals Molecular Volume 1124.80
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 20.40
Molar Refractivity 298.97