In-Silico Structure Database (LMISSD)

Common Name
TG(14:0/17:0/21:0)
Systematic Name
1-tetradecanoyl-2-heptadecanoyl-3-heneicosanoyl-sn-glycerol
LM ID
LMGL03014288
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
862.798940
Formula
C55H106O6
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)
CSEGDKDPUMJEGP-OIVUAWODSA-N
InChi (Click to copy)
InChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-25-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3/t52-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 0
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1004.88
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 18.84
Molar Refractivity 262.69