In-Silico Structure Database (LMISSD)

Common Name
TG(13:0/15:1(9Z)/22:0)
Systematic Name
1-tridecanoyl-2-(9Z-pentadecenoyl)-3-docosanoyl-sn-glycerol
LM ID
LMGL03013779
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
832.751990
Formula
C53H100O6
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)
FNFIWSOUKMGVBA-JFIFKNLZSA-N
InChi (Click to copy)
InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-32-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-31-23-20-17-14-11-8-5-2/h17,20,50H,4-16,18-19,21-49H2,1-3H3/b20-17-/t50-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 0
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 967.64
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.84
Molar Refractivity 253.37