β-Estradiol 3-(β-D-glucuronide) 17-sulfate

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

ID: Reference1430

Other Names: Estradiol 3-glucuronide 17β-sulfate

Formula: C24H32O11S

Class: Endogenous Metabolites

Spectral Data

β-Estradiol 3-(β-D-glucuronide) 17-sulfate 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 198
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI
Analyzers FT
Last Modification 12/3/2014 1:43:25 PM
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Identificators

InChI InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
InChI Key XZXBPAODZJETKT-QXYWQCSFSA-N
Canonical SMILES CC12CCC3C(C1CCC2OS(=O)(=O)O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O
CAS 10392355
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Other Names Estradiol 3-glucuronide 17β-sulfate

In Other Databases

PubChem 11954120
ChemSpider 4234072
KEGG C15207