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2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_136974

A steroid glucuronide anion that is the conjugate base of 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.

Term info

Label

2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-)

Synonyms
  • 17beta-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate
database cross reference
Subsets

3_STAR

IUPAC NAME
17beta-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate [ IUPAC ]

charge

-1

formula

C25H33O9

has obo namespace

chebi_ontology

has related synonym

2-methoxy-17beta-estradiol 3-beta-D-glucuronide(1-), 2-MeOE2 3G(1-), 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronate), 2-methoxy-17beta-estradiol 3-glucosiduronate, 2-methoxy-17beta-estradiol 3-O-glucuronide(1-), 2-methoxy-17beta-estradiol 3-glucuronide(1-), (17beta)-17-hydroxy-2-methoxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronate, 2-methoxy-17beta-estradiol 3-beta-glucuronide(1-)

id

CHEBI:136974

inchi

InChI=1S/C25H34O9/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/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/p-1/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1

inchikey

LLCPFVIBUZJITJ-GVEMAFOVSA-M

mass

477.525

monoisotopicmass

477.21301

smiles

C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=C4)OC)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]