Structure Database (LMSD)

Common Name
13'-carboxy-alpha-tocopherol
Systematic Name
(6S,10R)-13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid
Synonyms
  • 13'-carboxychromanol
LM ID
LMPR02020074
Formula
C29H48O4
Exact Mass
Calculate m/z
460.35526
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)
NJIUWSABAIXPGI-ZLLRIDPDSA-N
InChi (Click to copy)
InChI=1S/C29H48O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h19-21,30H,8-18H2,1-7H3,(H,31,32)/t19-,20+,21?,29+/m0/s1
SMILES (Click to copy)
C1(C)=C(C)C2O[C@@](CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C(=O)O)C)(C)CCC=2C(C)=C1O

Other Databases

PubChem CID
155524909

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 2
Aromatic Rings 1
Rotatable Bonds 13
Van der Waals Molecular Volume 499.24
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 8.19
Molar Refractivity 136.86

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