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CHEBI:136973 - 4-methoxyestrone 3-O-(β-D-glucuronide)(1−)

ChEBI IDCHEBI:136973
ChEBI Name4-methoxyestrone 3-O-(β-D-glucuronide)(1−)
Stars
ASCII Name4-methoxyestrone 3-O-(beta-D-glucuronide)(1-)
DefinitionA steroid glucuronide anion that is the conjugate base of 4-methoxyestrone 3-O-(β-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.
Last Modified20 July 2017
Submitternhn
DownloadsMolfile
FormulaC25H31O9
Net Charge-1
Average Mass475.514
Monoisotopic Mass475.19736
SMILES[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3CC[C@@]21[H]
InChIInChI=1S/C25H32O9/c1-25-10-9-12-11-5-7-16(33-24-20(29)18(27)19(28)22(34-24)23(30)31)21(32-2)14(11)4-3-13(12)15(25)6-8-17(25)26/h5,7,12-13,15,18-20,22,24,27-29H,3-4,6,8-10H2,1-2H3,(H,30,31)/p-1/t12-,13-,15+,18+,19+,20-,22+,24-,25+/m1/s1
InChIKeyULHTYWWLVUWDHV-RQKNUILLSA-M
ChEBI Ontology
Outgoing Relation(s)
4-methoxyestrone 3-O-(β-D-glucuronide)(1−) (CHEBI:136973) is a monocarboxylic acid anion (CHEBI:35757)
4-methoxyestrone 3-O-(β-D-glucuronide)(1−) (CHEBI:136973) is a steroid glucosiduronic acid anion (CHEBI:136637)
4-methoxyestrone 3-O-(β-D-glucuronide)(1−) (CHEBI:136973) is a β-D-glucosiduronate (CHEBI:83411)
4-methoxyestrone 3-O-(β-D-glucuronide)(1−) (CHEBI:136973) is conjugate base of 4-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:137965)
Incoming Relation(s)
4-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:137965) is conjugate acid of 4-methoxyestrone 3-O-(β-D-glucuronide)(1−) (CHEBI:136973)
IUPAC Name 
4-methoxy-17-oxoestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronate
Synonyms  Source
4-MeOE1 3G(1−)SUBMITTER
4-methoxyestrone 3-glucuronide(1−)ChEBI
2-methoxyestrone 3-O-glucuronide(1−)ChEBI
4-methoxyestrone 3-β-D-glucuronide(1−)ChEBI
4-methoxyestrone 3-β-glucuronide(1−)ChEBI
UniProt Name  Source
4-methoxyestrone 3-O-(β-D-glucuronate)UniProt
Citations