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
Status
Active
Exact Mass
Calculate m/z
460.35526
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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

Other Databases

PubChem CID

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

Admin

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