EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:178094 - 17β-estradiol 3-O-(3-sulfo-β-D-glucuronide) 17-sulfate(3−)

Default Structure
ChEBI IDCHEBI:178094
ChEBI Name17β-estradiol 3-O-(3-sulfo-β-D-glucuronide) 17-sulfate(3−)
Stars
ASCII Name17beta-estradiol 3-O-(3-sulfo-beta-D-glucuronide) 17-sulfate(3-)
DefinitionA steroid glucuronide anion that is the conjugate base of 17β-estradiol 3-O-(3-sulfo-β-D-glucuronide) 17-sulfate arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3.
Last Modified14 March 2025
Submitternhn
DownloadsMolfile
FormulaC24H29O14S2
Net Charge-3
Average Mass605.616
Monoisotopic Mass605.10152
SMILES[H][C@@]12CCc3cc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]4O)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](OS(=O)(=O)[O-])CC[C@@]21[H]
InChIInChI=1S/C24H32O14S2/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)37-39(29,30)31)35-23-19(26)20(38-40(32,33)34)18(25)21(36-23)22(27)28/h3,5,10,14-21,23,25-26H,2,4,6-9H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-3/t14-,15-,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1
InChIKeyVFPGVQRZZWWOOK-ZDFSTSLFSA-K
ChEBI Ontology
Outgoing Relation(s)
17β-estradiol 3-O-(3-sulfo-β-D-glucuronide) 17-sulfate(3−) (CHEBI:178094) is a steroid glucosiduronic acid anion (CHEBI:136637)
UniProt Name  Source
17β-estradiol 3-O-(3-sulfo-β-D-glucuronate) 17-sulfateUniProt
Citations