β-Estradiol-17β-glucuronide

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Systematic / IUPAC Name: (17β)-3-Hydroxyestra-1,3,5(10)-trien-17-yl β-D-glucopyranosiduronic acid

ID: Reference1715

Other Names: 3-Hydroxyestra-1,3,5(10)-trien-17β-yl β-D-glucopyranosiduronic acid;
Glucuronosylestradiol;
Estradiol-17β-glucuronide;
17β-Estradiol 17-(β-D-glucuronide);
17β-Estradiol 17-glucosiduronic acid

Formula: C24H32O8

Class: Endogenous Metabolites

Spectral Data

β-Estradiol-17β-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 Elite
No. of Spectral Trees 1
No. of Spectra 99
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI
Analyzers FT
Last Modification 12/2/2014 9:07:35 AM
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Identificators

InChI InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
InChI Key MTKNDAQYHASLID-QXYWQCSFSA-N
Canonical SMILES CC12CCC3C(C1CCC2OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O
CAS 1806980
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Other Names 3-Hydroxyestra-1,3,5(10)-trien-17β-yl β-D-glucopyranosiduronic acid;
Glucuronosylestradiol;
Estradiol-17β-glucuronide;
17β-Estradiol 17-(β-D-glucuronide);
17β-Estradiol 17-glucosiduronic acid;
Estra-1,3,5(10)-triene-3,17β-diol 17-D-glucuronoside

In Other Databases

ChemSpider 4445177
PubChem 5281887
KEGG C11237
ChEMBL CHEMBL1697724
ChEBI CHEBI:791