Structure Database (LMSD)

Common Name
alpha-tocopherol
Systematic Name
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol
Synonyms
  • Vitamin E
LM ID
LMPR02020001
Status
Active
Exact Mass
Calculate m/z
430.38108
Formula




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)
GVJHHUAWPYXKBD-IEOSBIPESA-N
InChi (Click to copy)
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
SMILES (Click to copy)
C1(C)=C(C)C2O[C@@](CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C)(C)CCC=2C(C)=C1O

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 2
Aromatic Rings 1
Rotatable Bonds 12
Van der Waals Molecular Volume 484.30
Topological Polar Surface Area 31.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 9.13
Molar Refractivity 134.90

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Created at
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Updated at
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