Structure Database (LMSD)

Common Name
alhpa-tocopheronic acid
Systematic Name
Synonyms
  • Simon metabolite
LM ID
LMPR02020062
Status
Active
Exact Mass
Calculate m/z
296.162375
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)
SAEVUBOEVWFRFU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H24O5/c1-9-10(2)15(20)12(11(3)14(9)19)5-7-16(4,21)8-6-13(17)18/h19-21H,5-8H2,1-4H3,(H,17,18)
SMILES (Click to copy)
C1(CCC(O)(C)CCC(O)=O)C(O)=C(C)C(C)=C(O)C=1C

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 295.49
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 2.86
Molar Refractivity 80.31

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Updated at
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