In-Silico Structure Database (LMISSD)

Common Name
TG(14:0/18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z))
Systematic Name
1-tetradecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL03014425
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
850.705040
Formula
C55H94O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
NKPWXWLKSCUWEL-IQUNFNBLSA-N
InChi (Click to copy)
InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-26,28-30,52H,4-7,9-10,12-15,18,21-23,27,31-51H2,1-3H3/b11-8-,19-16-,20-17-,26-24-,28-25-,30-29-/t52-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 989.04
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.50
Molar Refractivity 262.13