In-Silico Structure Database (LMISSD)

Common Name
TG(16:1(9Z)/19:0/22:2(13Z,16Z))
Systematic Name
1-(9Z-hexadecenoyl)-2-nonadecanoyl-3-(13Z,16Z-docosadienoyl)-sn-glycerol
LM ID
LMGL03010984
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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Main

Classification

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

String Representations

InChiKey (Click to copy)
ZGNJCOZXULOKKF-GKTQRKKRSA-N
InChi (Click to copy)
InChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-28-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,57H,4-15,17-18,20,22-23,26,28-56H2,1-3H3/b19-16-,24-21-,27-25-/t57-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=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