Structure Database (LMSD)

Common Name
alpha-carboxyethylhydroxychroman glutamine
Systematic Name
N-(5-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-propanoyl)-glutamine
Synonyms
  • CEHC glutamine
LM ID
LMPR02020084
Status
Active
Exact Mass
Calculate m/z
406.210388
Formula
C21H30N2O6
Show lipids differing only in stereochemistry/bond geometry
Download as...
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)
IVPFPZVDVVKLCQ-BTYIYWSLSA-N
InChi (Click to copy)
InChI=1S/C21H30N2O6/c1-11-12(2)19-14(13(3)18(11)26)7-9-21(4,29-19)10-8-17(25)23-15(20(27)28)5-6-16(22)24/h15,26H,5-10H2,1-4H3,(H2,22,24)(H,23,25)(H,27,28)/t15-,21-/m0/s1
SMILES (Click to copy)
N(C(CC[C@@]1(CCC2C(=C(C(=C(C=2O1)C)C)O)C)C)=O)[C@@H](CCC(N)=O)C(=O)O

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 29
Rings 2
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 395.14
Topological Polar Surface Area 141.02
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 2.59
Molar Refractivity 107.92

Admin

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