Structure Database (LMSD)

Common Name
13'hydroxy-alpha-tocopherol
Systematic Name
2-(13-hydroxy-4,8,12-trimethyltridecyl)-6-hydroxy-2,5,7,8-tetramethylchroman
Synonyms
  • 13'-hydroxychromanol
LM ID
LMPR02020075
Formula
C29H50O3
Exact Mass
Calculate m/z
446.375995
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Novel metabolites and roles for α-tocopherol in humans and mice discovered by mass spectrometry-based metabolomics.,
Am J Clin Nutr, 2012
Pubmed ID: 22952181

String Representations

InChiKey (Click to copy)
URYLCCKXLNXSRS-XIRVVSDESA-N
InChi (Click to copy)
InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3/t20-,21+,22?,29+/m0/s1
SMILES (Click to copy)
C1(C)=C(C)C2O[C@@](CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(CO)C)(C)CCC=2C(C)=C1O

Other Databases

CHEBI ID
84962
PubChem CID
53481465

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 2
Aromatic Rings 1
Rotatable Bonds 13
Van der Waals Molecular Volume 493.09
Topological Polar Surface Area 51.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 8.38
Molar Refractivity 136.80

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Created at
5th Aug 2021
Updated at
20th Oct 2021