Structure Database (LMSD)

Common Name
alhpa-tocopheronolactone
Systematic Name
Synonyms
  • Simon metabolite
LM ID
LMPR02020063
Formula
C16H22O4
Exact Mass
Calculate m/z
278.15181
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Quinones and hydroquinones [PR02]
Vitamin E [PR0202]

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

Other Databases

CHEBI ID
137827
PubChem CID
52929836

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

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Created at
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Updated at
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