Structure Database (LMSD)

Common Name
gamma-CEHC Glc
Systematic Name
γ-carboxyethyl-hydroxychroman β-D-glucoside
Synonyms
LM ID
LMPR02020053
Status
Active
Exact Mass
Calculate m/z
426.188985
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)
PZTKNFACMQBZBL-CTAUWVKESA-N
InChi (Click to copy)
InChI=1S/C21H30O9/c1-10-11(2)19-12(4-6-21(3,30-19)7-5-15(23)24)8-13(10)28-20-18(27)17(26)16(25)14(9-22)29-20/h8,14,16-18,20,22,25-27H,4-7,9H2,1-3H3,(H,23,24)/t14-,16-,17+,18-,20-,21?/m1/s1
SMILES (Click to copy)
C1(C)=C(C)C2OC(CCC(O)=O)(C)CCC=2C=C1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

References

Reference
Metabolomics reveals a novel vitamin E metabolite and attenuated vitamin E metabolism upon PXR activation.
J Lipid Res, 2009
DOI: 10.1194/jlr.m800647-jlr200
PMID: 19141872

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mus musculus (#10090)
Mammalia (#40674)
Metabolomics reveals a novel vitamin E metabolite and attenuated vitamin E metabolism upon PXR activation.,
J Lipid Res, 2009
Pubmed ID: 19141872

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 392.43
Topological Polar Surface Area 150.05
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 2.43
Molar Refractivity 108.10

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Created at
-
Updated at
10th Feb 2021