In-Silico Structure Database (LMISSD)

Common Name
TG(13:0/20:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-tridecanoyl-2-eicosanoyl-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL03014049
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
868.751990
Formula
C56H100O6
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)
VSGSABBJUHCJEP-UNUKUHHDSA-N
InChi (Click to copy)
InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,30,32,37,40,53H,4-15,17-18,20-23,25,27-29,31,33-36,38-39,41-52H2,1-3H3/b19-16-,26-24-,32-30-,40-37-/t53-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 0
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 1011.62
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 18.34
Molar Refractivity 266.93