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CHEBI:136641 - 17β-estradiol 3-O-(β-D-glucuronide)(1−)

ChEBI IDCHEBI:136641
ChEBI Name17β-estradiol 3-O-(β-D-glucuronide)(1−)
Stars
ASCII Name17beta-estradiol 3-O-(beta-D-glucuronide)(1-)
DefinitionA steroid glucuronide anion that is the conjugate base of 17β-estradiol 3-O-(β-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.
Last Modified21 June 2017
Submitternhn
DownloadsMolfile
FormulaC24H31O8
Net Charge-1
Average Mass447.504
Monoisotopic Mass447.20244
SMILES[H][C@@]12CCc3cc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
InChIInChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)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)/p-1/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
InChIKeyMUOHJTRCBBDUOW-QXYWQCSFSA-M
ChEBI Ontology
Outgoing Relation(s)
17β-estradiol 3-O-(β-D-glucuronide)(1−) (CHEBI:136641) is a estrane conjugate (CHEBI:167107)
17β-estradiol 3-O-(β-D-glucuronide)(1−) (CHEBI:136641) is a steroid glucosiduronic acid anion (CHEBI:136637)
17β-estradiol 3-O-(β-D-glucuronide)(1−) (CHEBI:136641) is a β-D-glucosiduronate (CHEBI:83411)
17β-estradiol 3-O-(β-D-glucuronide)(1−) (CHEBI:136641) is conjugate base of 17β-estradiol 3-glucosiduronic acid (CHEBI:36489)
Incoming Relation(s)
17β-estradiol 3-glucosiduronic acid (CHEBI:36489) is conjugate acid of 17β-estradiol 3-O-(β-D-glucuronide)(1−) (CHEBI:136641)
IUPAC Name 
17β-hydroxyestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronate
UniProt Name  Source
17β-estradiol 3-O-(β-D-glucuronate)UniProt
Citations