Genistein 4'-O-glucuronide

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Systematic / IUPAC Name: 4-(5,7-Dihydroxy-4-oxo-4H-chromen-3-yl)phenyl β-D-glucopyranosiduronic acid

ID: Reference8065

Other Names: (2S,3S,4S,5R,6S)-6-[4-(5,7-Dihydroxy-4-oxo-4H-chromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;
(2S,3S,4S,5R,6S)-6-[4-(5,7-Dihydroxy-4-oxochromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;
4-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-3-yl)phenyl β-D-glucopyranosiduronic acid

Formula: C21H18O11

Spectral Data

Genistein 4'-O-glucuronide mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 6/13/2018 7:19:02 AM
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Identificators

InChI InChI=1S/C21H18O11/c22-9-5-12(23)14-13(6-9)30-7-11(15(14)24)8-1-3-10(4-2-8)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
InChI Key NHEBJNCJBWUPCK-ZFORQUDYSA-N
Canonical SMILES C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O
CAS
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Other Names (2S,3S,4S,5R,6S)-6-[4-(5,7-Dihydroxy-4-oxo-4H-chromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;
(2S,3S,4S,5R,6S)-6-[4-(5,7-Dihydroxy-4-oxochromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;
4-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-3-yl)phenyl β-D-glucopyranosiduronic acid

In Other Databases

ChemSpider 29813968
PubChem 45782816
HMDb HMDB41737
ChEMBL CHEMBL3527015