In-Silico Structure Database (LMISSD)

Common Name
TG(13:0/22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-tridecanoyl-2-docosanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL03014121
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
920.783290
Formula
C60H104O6
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)
VAHATSAKPPAUDB-XZVFPWHWSA-N
InChi (Click to copy)
InChI=1S/C60H104O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,30,32,36,38,44,47,57H,4-6,8-9,11-15,17-18,20-23,25,27-29,31,33-35,37,39-43,45-46,48-56H2,1-3H3/b10-7-,19-16-,26-24-,32-30-,38-36-,47-44-/t57-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 0
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 1075.54
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 19.45
Molar Refractivity 285.21