β-Estradiol 3,17-disulfate

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Systematic / IUPAC Name: (17β)-Estra-1(10),2,4-triene-3,17-diyl disulfate

ID: Reference1431

Other Names: 17β-Estradiol-3,17-disulfate

Formula: C18H24O8S2

Class: Endogenous Metabolites

Spectral Data

β-Estradiol 3,17-disulfate 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 253
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI
Analyzers FT
Last Modification 12/3/2014 1:37:21 PM
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Identificators

InChI InChI=1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1
InChI Key VPLAJGAMHNQZIY-ZBRFXRBCSA-N
Canonical SMILES CC12CCC3C(C1CCC2OS(=O)(=O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
CAS 3233703
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Other Names 17β-Estradiol-3,17-disulfate

In Other Databases

PubChem 66430
ChemSpider 59803
ChEMBL CHEMBL1162492
ChemIDPlus 003233703
HMDb HMDB41620