Structure Database (LMSD)

Common Name
beta-Tocopherol skeleton
Systematic Name
Synonyms
LM ID
LMPR02020059
Status
Active



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
WGVKWNUPNGFDFJ-DQCZWYHMSA-N
InChi (Click to copy)
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
SMILES (Click to copy)
C1=C(C)C2O[C@@](CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C)(C)CCC=2C(C)=C1O

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 2
Aromatic Rings 1
Rotatable Bonds 12
Van der Waals Molecular Volume 467.00
Topological Polar Surface Area 31.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.82
Molar Refractivity 130.17

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Created at
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Updated at
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