Structure Database (LMSD)

Common Name
alpha-carboxyethylhydroxychroman sulfate
Systematic Name
5-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-propanoyl-sulfate
Synonyms
  • CEHC sulfate
LM ID
LMPR02020083
Status
Active
Exact Mass
Calculate m/z
358.108627
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)
DFNUJIUXQRXFLH-INIZCTEOSA-N
InChi (Click to copy)
InChI=1S/C16H22O7S/c1-9-10(2)15-12(11(3)14(9)18)5-7-16(4,22-15)8-6-13(17)23-24(19,20)21/h18H,5-8H2,1-4H3,(H,19,20,21)/t16-/m0/s1
SMILES (Click to copy)
C1(C)=C(C)C2O[C@@](CCC(=O)OS(O)(=O)=O)(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

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 2
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 319.22
Topological Polar Surface Area 112.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 4.07
Molar Refractivity 86.97

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Created at
5th Aug 2021
Updated at
5th Aug 2021