In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-dodecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL03012681
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
846.673740
Formula
C55H90O6
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)
LVTDABFZLNMCEJ-TVDXBTQKSA-N
InChi (Click to copy)
InChI=1S/C55H90O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h16-17,19-20,23-26,29-32,36-37,39-40,52H,4-15,18,21-22,27-28,33-35,38,41-51H2,1-3H3/b19-16-,20-17-,25-23-,26-24-,31-29-,32-30-,39-36-,40-37-/t52-/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(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 983.76
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.05
Molar Refractivity 261.94