Structure Database (LMSD)

Common Name
alhpa-tocopheronolactone
Systematic Name
Synonyms
  • Simon metabolite
LM ID
LMPR02020063
Status
Active
Exact Mass
Calculate m/z
278.15181
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)
AHKCSBSOCDKWLH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H22O4/c1-9-10(2)15(19)12(11(3)14(9)18)5-7-16(4)8-6-13(17)20-16/h18-19H,5-8H2,1-4H3
SMILES (Click to copy)
C1(CCC2(OC(=O)CC2)C)C(O)=C(C)C(C)=C(O)C=1C

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 2
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 274.34
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.34
Molar Refractivity 76.55

Admin

Created at
-
Updated at
-