Structure Database (LMSD)

Common Name
beta-Tocopherol skeleton
Systematic Name
Synonyms
LM ID
LMPR02020059
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

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

Other Databases

HMDB ID
HMDB0006335
CHEBI ID
47771
PubChem CID
6857447
Cayman ID
26758

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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