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CHEBI:136886 - 16-epiestriol 16-O-(β-D-glucuronide)(1−)

ChEBI IDCHEBI:136886
ChEBI Name16-epiestriol 16-O-(β-D-glucuronide)(1−)
Stars
ASCII Name16-epiestriol 16-O-(beta-D-glucuronide)(1-)
DefinitionA steroid glucuronide anion that is the conjugate base of 16-epiestriol 16-O-(β-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.
Last Modified4 December 2019
Submitternhn
DownloadsMolfile
FormulaC24H31O9
Net Charge-1
Average Mass463.503
Monoisotopic Mass463.19736
SMILES[H][C@@]12CCc3cc(O)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](O)[C@@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)C[C@@]21[H]
InChIInChI=1S/C24H32O9/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/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1
InChIKeyFQYGGFDZJFIDPU-FFLBMIEMSA-M
ChEBI Ontology
Outgoing Relation(s)
16-epiestriol 16-O-(β-D-glucuronide)(1−) (CHEBI:136886) is a monocarboxylic acid anion (CHEBI:35757)
16-epiestriol 16-O-(β-D-glucuronide)(1−) (CHEBI:136886) is a steroid glucosiduronic acid anion (CHEBI:136637)
16-epiestriol 16-O-(β-D-glucuronide)(1−) (CHEBI:136886) is a β-D-glucosiduronate (CHEBI:83411)
16-epiestriol 16-O-(β-D-glucuronide)(1−) (CHEBI:136886) is conjugate base of 16-epiestriol 16-O-(β-D-glucuronide) (CHEBI:137723)
Incoming Relation(s)
16-epiestriol 16-O-(β-D-glucuronide) (CHEBI:137723) is conjugate acid of 16-epiestriol 16-O-(β-D-glucuronide)(1−) (CHEBI:136886)
IUPAC Name 
3,17β-dihydroxyestra-1(10),2,4-trien-16β-yl β-D-glucopyranosiduronate
Synonyms  Source
16β,17β-estriol 16-O-(β-D-glucuronide)(1−)SUBMITTER
16β,17β-estriol 16-β-D-glucuronide(1−)ChEBI
(16β,17β)-3,17-dihydroxyestra-1(10),2,4-trien-16-yl β-D-glucopyranosiduronateIUPAC
UniProt Name  Source
16β,17β-estriol 16-O-(β-D-glucuronate)UniProt
Citations