In-Silico Structure Database (LMISSD)

Common Name
TG(14:0/19:0/22:0)
Systematic Name
1-tetradecanoyl-2-nonadecanoyl-3-docosanoyl-sn-glycerol
LM ID
LMGL03014460
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
904.845890
Formula
C58H112O6
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)
JTSFHGONMPKIFV-KZRJWCEASA-N
InChi (Click to copy)
InChI=1S/C58H112O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-32-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-31-27-25-23-20-17-14-11-8-5-2/h55H,4-54H2,1-3H3/t55-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 0
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1056.78
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 20.02
Molar Refractivity 276.54