In-Silico Structure Database (LMISSD)

Common Name
TG(20:0/20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z))
Systematic Name
1-eicosanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol
LM ID
LMGL03012062
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
988.845890
Formula
C65H112O6
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)
SYZGEMGYTBPBLX-VTVQJDHESA-N
InChi (Click to copy)
InChI=1S/C65H112O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25,27-28,30,38,41,47,50,62H,4-8,10-11,13-15,17,20,22-24,26,29,31-37,39-40,42-46,48-49,51-61H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,30-27-,41-38-,50-47-/t62-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 0
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1159.40
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 21.18
Molar Refractivity 308.21