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CHEBI:136636 - 16α-hydroxyestrone 16-O-(β-D-glucuronide)(1−)

ChEBI IDCHEBI:136636
ChEBI Name16α-hydroxyestrone 16-O-(β-D-glucuronide)(1−)
Stars
ASCII Name16alpha-hydroxyestrone 16-O-(beta-D-glucuronide)(1-)
DefinitionA steroid glucuronide anion that is the conjugate base of 16α-hydroxyestrone 16-O-(β-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.
Last Modified21 June 2017
Submitternhn
DownloadsMolfile
FormulaC24H29O9
Net Charge-1
Average Mass461.487
Monoisotopic Mass461.18171
SMILES[H][C@@]12C[C@@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)C(=O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
InChIInChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,23-,24+/m1/s1
InChIKeyJLYJQBHANCHTOW-OWYKRJLGSA-M
ChEBI Ontology
Outgoing Relation(s)
16α-hydroxyestrone 16-O-(β-D-glucuronide)(1−) (CHEBI:136636) has functional parent 16α-hydroxyestrone (CHEBI:776)
16α-hydroxyestrone 16-O-(β-D-glucuronide)(1−) (CHEBI:136636) is a estrane conjugate (CHEBI:167107)
16α-hydroxyestrone 16-O-(β-D-glucuronide)(1−) (CHEBI:136636) is a steroid glucosiduronic acid anion (CHEBI:136637)
16α-hydroxyestrone 16-O-(β-D-glucuronide)(1−) (CHEBI:136636) is a β-D-glucosiduronate (CHEBI:83411)
16α-hydroxyestrone 16-O-(β-D-glucuronide)(1−) (CHEBI:136636) is conjugate base of 16α-hydroxyestrone 16-O-(β-D-glucuronide) (CHEBI:137489)
Incoming Relation(s)
16α-hydroxyestrone 16-O-(β-D-glucuronide) (CHEBI:137489) is conjugate acid of 16α-hydroxyestrone 16-O-(β-D-glucuronide)(1−) (CHEBI:136636)
IUPAC Name 
3-hydroxy-17-oxoestra-1,3,5(10)-trien-16α-yl β-D-glucopyranosiduronate
UniProt Name  Source
16α-hydroxyestrone 16-O-(β-D-glucuronate)UniProt
Citations