In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/16:1(9Z)/16:1(9Z))
Systematic Name
1-dodecanoyl-2-(9Z-hexadecenoyl)-3-(9Z-hexadecenoyl)-sn-glycerol
LM ID
LMGL03012665
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
746.642440
Formula
C47H86O6
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)
LJXSUVSRRMQRRA-WHTYERKGSA-N
InChi (Click to copy)
InChI=1S/C47H86O6/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h19-22,44H,4-18,23-43H2,1-3H3/b21-19-,22-20-/t44-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\CCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 861.20
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 15.28
Molar Refractivity 225.57