Structure Database (LMSD)

Common Name
alpha-carboxyethylhydroxychroman
Systematic Name
5-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-propanoic acid
Synonyms
  • CEHC
LM ID
LMPR02020080
Status
Active
Exact Mass
Calculate m/z
278.15181
Formula
C16H22O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
AXODOWFEFKOVSH-INIZCTEOSA-N
InChi (Click to copy)
InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)/t16-/m0/s1
SMILES (Click to copy)
C1(C)=C(C)C2O[C@@](CCC(=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

Other Databases

PubChem CID
12073949

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 2
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 274.34
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.55
Molar Refractivity 77.05

Admin

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