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CHEBI:136971 - 2-methoxyestrone 3-O-(β-D-glucuronide)(1−)

ChEBI IDCHEBI:136971
ChEBI Name2-methoxyestrone 3-O-(β-D-glucuronide)(1−)
Stars
ASCII Name2-methoxyestrone 3-O-(beta-D-glucuronide)(1-)
DefinitionA steroid glucuronide anion that is the conjugate base of 2-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])c3cc(OC)c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc3CC[C@@]21[H]
InChIInChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/p-1/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1
InChIKeyNZTHZDNDYACBSX-FJNWEKAQSA-M
ChEBI Ontology
Outgoing Relation(s)
2-methoxyestrone 3-O-(β-D-glucuronide)(1−) (CHEBI:136971) is a monocarboxylic acid anion (CHEBI:35757)
2-methoxyestrone 3-O-(β-D-glucuronide)(1−) (CHEBI:136971) is a steroid glucosiduronic acid anion (CHEBI:136637)
2-methoxyestrone 3-O-(β-D-glucuronide)(1−) (CHEBI:136971) is a β-D-glucosiduronate (CHEBI:83411)
2-methoxyestrone 3-O-(β-D-glucuronide)(1−) (CHEBI:136971) is conjugate base of 2-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:37450)
Incoming Relation(s)
2-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:37450) is conjugate acid of 2-methoxyestrone 3-O-(β-D-glucuronide)(1−) (CHEBI:136971)
IUPAC Name 
2-methoxy-17-oxoestra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronate
Synonyms  Source
2-MeOE1 3G(1−)SUBMITTER
2-methoxyestrone 3-glucuronide(1−)ChEBI
2-methoxyestrone 3-β-glucuronide(1−)ChEBI
2-methoxyestrone 3-O-glucuronide(1−)ChEBI
2-methoxyestrone 3-β-D-glucuronide(1−)ChEBI
UniProt Name  Source
2-methoxyestrone 3-O-(β-D-glucuronate)UniProt
Citations