Estradiol disulfate

Estradiol disulfate
Names
	IUPAC name [(8R,9S,13S,14S,17S)-13-Methyl-3-sulfooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
	Other names E2DS; Estradiol 3,17β-disulfate
Identifiers
CAS Number	3233-70-3;
3D model (JSmol)	Interactive image;
ChEMBL	ChEMBL1162492;
ChemSpider	59803;
KEGG	C045407;
PubChem CID	66430;
CompTox Dashboard (EPA)	DTXSID50186065 ;
	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 Key: VPLAJGAMHNQZIY-ZBRFXRBCSA-N;
	SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O;
Properties
Chemical formula	C18H24O8S2
Molar mass	432.50 g·mol−1
	Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). Infobox references

Estradiol disulfate (also known as E2DS or estradiol 3,17β-disulfate) is an endogenous estrogen conjugate and metabolite of estradiol.^[1] It is related to estradiol 3-sulfate and estradiol 17β-sulfate.^[1] Estradiol disulfate has 0.0004% of the relative binding affinity of estradiol for the estrogen receptor alpha (ERα), one of the two estrogen receptors (ERs).^[2]

References

^ ^a ^b Herr, F.; Revesz, C.; Manson, A. J.; Jewell, J. B. (1970), Bernstein, Seymour; Solomon, Samuel (eds.), "Biological Properties of Estrogen Sulfates", Chemical and Biological Aspects of Steroid Conjugation, Berlin, Heidelberg: Springer, pp. 368–408, doi:10.1007/978-3-642-95177-0_8, ISBN 978-3-642-95177-0
^ Durmaz V, Schmidt S, Sabri P, Piechotta C, Weber M (October 2013). "Hands-off linear interaction energy approach to binding mode and affinity estimation of estrogens". J Chem Inf Model. 53 (10): 2681–8. doi:10.1021/ci400392p. PMID 24063761.

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