Structure database (LMSD)

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LM IDLMPR02020053
Common Nameγ-CEHC Glc
Systematic Nameγ-carboxyethyl-hydroxychroman β-D-glucoside
Synonyms-
Exact Mass
426.1890 (neutral)    Calculate m/z:
FormulaC21H30O9
CategoryPrenol Lipids [PR]
Main ClassQuinones and hydroquinones [PR02]
Sub ClassVitamin E [PR0202]
PubChem CID42608310
InChIKeyPZTKNFACMQBZBL-RDBLRTHZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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)/t1
4?,16-,17+,18?,20-,21?/m1/s1
SMILESC1(C)=C(C)C2OC(CCC(O)=O)(C)CCC=2C=C1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
StatusActive
ReferencesJ Lipid Res. 2009 May;50(5):924-37 Metabolomics reveals a novel vitamin E metabolite and attenuated vitamin E metabolism upon PXR activation. Cho JY, Kang DW, Ma X, Ahn SH, Krausz KW, Luecke H, Idle JR, Gonzalez FJ.
Calculated physicochemical properties (?):
 Heavy Atoms30Rings3Aromatic Rings1Rotatable Bonds6
 van der Waals
Molecular Volume
392.43Topological Polar
Surface Area
150.05Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP2.43Molar
Refractivity
108.10