Structure Database (LMSD)

HO O HO HO OH OH O O O
Common Name
gamma-CEHC Glc
Systematic Name
γ-carboxyethyl-hydroxychroman β-D-glucoside
Synonyms
LM ID
LMPR02020053
Formula
C21H30O9
Exact Mass
Calculate m/z
426.188985
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)
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

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
102480301

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

Admin

Created at
-
Updated at
10th Feb 2021