Structure Database (LMSD)

Common Name
delta-tocopherol
Systematic Name
(2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol
Synonyms
LM ID
LMPR02020066
Formula
C27H46O2
Exact Mass
Calculate m/z
402.34978
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

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

String Representations

InChiKey (Click to copy)
GZIFEOYASATJEH-VHFRWLAGSA-N
InChi (Click to copy)
InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/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=C1O

Other Databases

KEGG ID
C14151
HMDB ID
HMDB0002902
CHEBI ID
47772
PubChem CID
92094

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 1
Rotatable Bonds 12
Van der Waals Molecular Volume 449.70
Topological Polar Surface Area 31.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.51
Molar Refractivity 125.43

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Created at
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Updated at
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