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CHEBI:82962 - sodium 17β-estradiol 17-glucosiduronate

ChEBI IDCHEBI:82962
ChEBI Namesodium 17β-estradiol 17-glucosiduronate
Stars
ASCII Namesodium 17beta-estradiol 17-glucosiduronate
DefinitionAn organic sodium salt that has 17β-estradiol 17-glucosiduronate as the anion.
Last Modified22 September 2014
SubmitterGareth Owen
DownloadsMolfile
FormulaC24H31O8.Na
Net Charge0
Average Mass470.494
Monoisotopic Mass470.19166
SMILES[H][C@@]12CCc3cc(O)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]21[H].[Na+]
InChIInChI=1S/C24H32O8.Na/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);/q;+1/p-1/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+;/m1./s1
InChIKeyUQSHTUQZFYMYFO-VGYGJRAWSA-M
ChEBI Ontology
Outgoing Relation(s)
sodium 17β-estradiol 17-glucosiduronate (CHEBI:82962) has part 17β-estradiol 17-glucosiduronate (CHEBI:82961)
sodium 17β-estradiol 17-glucosiduronate (CHEBI:82962) is a organic sodium salt (CHEBI:38700)
IUPAC Name 
sodium (17β)-3-hydroxyestra-1,3,5(10)-trien-17-yl β-D-glucopyranosiduronate
Synonym  Source
sodium 17β-estradiol 17-glucuronateChEBI
Registry NumbersSources
Reaxys:4100899Reaxys