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
Formula
C21H30N2O6
Exact Mass
Calculate m/z
406.210388
Status
Curated
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)
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

Other Databases

PubChem CID
171119211

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