In-Silico Structure Database (LMISSD)

Common Name
TG(17:0/18:2(9Z,12Z)/22:1(13Z))
Systematic Name
1-heptadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(13Z-docosenoyl)-sn-glycerol
LM ID
LMGL03010763
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
926.830240
Formula
C60H110O6
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)
WGSKKMHLHUKHHJ-ZYIOJAGCSA-N
InChi (Click to copy)
InChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h17,20,25-26,28,32,57H,4-16,18-19,21-24,27,29-31,33-56H2,1-3H3/b20-17-,28-25-,32-26-/t57-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 0
Aromatic Rings 0
Rotatable Bonds 56
Van der Waals Molecular Volume 1083.46
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 20.12
Molar Refractivity 285.50