EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:178098 - estriol 16-O-(3-sulfo-β-D-glucuronide)(2−)

ChEBI IDCHEBI:178098
ChEBI Nameestriol 16-O-(3-sulfo-β-D-glucuronide)(2−)
Stars
ASCII Nameestriol 16-O-(3-sulfo-beta-D-glucuronide)(2-)
DefinitionA steroid glucuronide anion that is the conjugate base of estriol 16-O-(3-sulfo-β-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3.
Submitternhn
DownloadsMolfile
FormulaC24H30O12S
Net Charge-2
Average Mass542.559
Monoisotopic Mass542.14689
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](OS(=O)(=O)[O-])[C@H]3O)C[C@@]21[H]
InChIInChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-18(27)19(36-37(31,32)33)17(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/p-2/t13-,14-,15+,16-,17+,18-,19+,20+,21+,23-,24+/m1/s1
InChIKeyDJBILGRPIMMSMY-OJTRGOJISA-L
ChEBI Ontology
Outgoing Relation(s)
estriol 16-O-(3-sulfo-β-D-glucuronide)(2−) (CHEBI:178098) is a steroid glucosiduronic acid anion (CHEBI:136637)
UniProt Name  Source
16α,17β-estriol 16-O-(3-sulfo-β-D-glucuronate)UniProt
Citations