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CHEBI:37450 - 2-methoxyestrone 3-O-(β-D-glucuronide)

ChEBI IDCHEBI:37450
ChEBI Name2-methoxyestrone 3-O-(β-D-glucuronide)
Stars
ASCII Name2-methoxyestrone 3-O-(beta-D-glucuronide)
DefinitionA steroid glucosiduronic acid that is 2-methoxyestrone having a single β-D-glucuronic acid residue attached at position 3.
Secondary ChEBI IDsCHEBI:1190, CHEBI:19676
Last Modified20 July 2017
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC25H32O9
Net Charge0
Average Mass476.522
Monoisotopic Mass476.20463
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)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1
InChIKeyNZTHZDNDYACBSX-FJNWEKAQSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Biological Role:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
2-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:37450) has functional parent 2-methoxyestrone (CHEBI:1189)
2-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:37450) has role mouse metabolite (CHEBI:75771)
2-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:37450) is a 17-oxo steroid (CHEBI:19168)
2-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:37450) is a aromatic ether (CHEBI:35618)
2-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:37450) is a steroid glucosiduronic acid (CHEBI:26763)
2-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:37450) is a β-D-glucosiduronic acid (CHEBI:15341)
2-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:37450) is conjugate acid of 2-methoxyestrone 3-O-(β-D-glucuronide)(1−) (CHEBI:136971)
Incoming Relation(s)
2-methoxyestrone 3-O-(β-D-glucuronide)(1−) (CHEBI:136971) is conjugate base of 2-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:37450)
IUPAC Name 
2-methoxy-17-oxoestra-1(10),2,4-trien-3-yl β-D-glucopyranosiduronic acid
Synonyms  Source
2-Methoxyestrone 3-glucuronideKEGG COMPOUND
2-methoxyestrone 3-glucuronosideChEBI
2-Methoxyestrone-3-glucuronideChemIDplus
2-MeOE1 3GChEBI
2-methoxyestrone 3-glucosiduronic acidChEBI
2-methoxyestrone 3-β-glucuronideChEBI
Manual XrefsDatabases
C11132KEGG COMPOUND
LMST05010010LIPID MAPS
Registry NumbersSources
Reaxys:11305842Reaxys
CAS:25577-70-2KEGG COMPOUND
CAS:25577-70-2ChemIDplus