Structure Database (LMSD)

HO O OH O N H O
Common Name
alpha-carboxyethylhydroxychroman glycine
Systematic Name
N-(5-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-propanoyl)-glycine
Synonyms
  • CEHC glycine
LM ID
LMPR02020082
Formula
C18H25NO5
Exact Mass
Calculate m/z
335.173274
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
HDDPCBCSAGMCPO-SFHVURJKSA-N
InChi (Click to copy)
InChI=1S/C18H25NO5/c1-10-11(2)17-13(12(3)16(10)23)5-7-18(4,24-17)8-6-14(20)19-9-15(21)22/h23H,5-9H2,1-4H3,(H,19,20)(H,21,22)/t18-/m0/s1
SMILES (Click to copy)
C1(C)=C(C)C2O[C@@](CCC(=O)NCC(=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
171119212

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 2
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 326.09
Topological Polar Surface Area 97.93
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 2.95
Molar Refractivity 90.55

Admin

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