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CHEBI:178095 - 17β-estradiol 3-O-(β-D-glucuronide) 17-sulfate (2−)

ChEBI IDCHEBI:178095
ChEBI Name17β-estradiol 3-O-(β-D-glucuronide) 17-sulfate (2−)
Stars
ASCII Name17beta-estradiol 3-O-(beta-D-glucuronide) 17-sulfate (2-)
DefinitionA steroid glucuronide anion that is the conjugate base of 17β-estradiol 3-O-(β-D-glucuronide) 17-sulfate arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3.
Submitternhn
DownloadsMolfile
FormulaC24H30O11S
Net Charge-2
Average Mass526.560
Monoisotopic Mass526.15198
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](OS(=O)(=O)[O-])CC[C@@]21[H]
InChIInChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
InChIKeyXZXBPAODZJETKT-QXYWQCSFSA-L
ChEBI Ontology
Outgoing Relation(s)
17β-estradiol 3-O-(β-D-glucuronide) 17-sulfate (2−) (CHEBI:178095) is a steroid glucosiduronic acid anion (CHEBI:136637)
UniProt Name  Source
17β-estradiol 3-O-(β-D-glucuronate) 17-sulfateUniProt
Citations