In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z))
Systematic Name
1-dodecanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol
LM ID
LMGL03013639
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
876.720690
Formula
C57H96O6
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)
PWNZXOBNTCJTJG-RRXVFIQFSA-N
InChi (Click to copy)
InChI=1S/C57H96O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-29-26-24-22-20-17-14-11-8-5-2/h8,11,16-17,19-20,23-26,32,34,39,42,54H,4-7,9-10,12-15,18,21-22,27-31,33,35-38,40-41,43-53H2,1-3H3/b11-8-,19-16-,20-17-,25-23-,26-24-,34-32-,42-39-/t54-/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(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 0
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1021.00
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 18.06
Molar Refractivity 271.27