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CHEBI:1189 - 2-methoxyestrone

ChEBI IDCHEBI:1189
ChEBI Name2-methoxyestrone
Stars
DefinitionA 17-oxo steroid that is estrone in which the hydrogen at position 2 has been replaced by a methoxy group.
Last Modified20 July 2017
DownloadsMolfile
FormulaC19H24O3
Net Charge0
Average Mass300.398
Monoisotopic Mass300.17254
SMILES[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3cc(OC)c(O)cc3CC[C@@]21[H]
InChIInChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
InChIKeyWHEUWNKSCXYKBU-QPWUGHHJSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Biological Roles:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
2-methoxyestrone (CHEBI:1189) has functional parent estrone (CHEBI:17263)
2-methoxyestrone (CHEBI:1189) has role human metabolite (CHEBI:77746)
2-methoxyestrone (CHEBI:1189) has role mouse metabolite (CHEBI:75771)
2-methoxyestrone (CHEBI:1189) is a 17-oxo steroid (CHEBI:19168)
2-methoxyestrone (CHEBI:1189) is a 3-hydroxy steroid (CHEBI:36834)
2-methoxyestrone (CHEBI:1189) is a alicyclic ketone (CHEBI:36132)
2-methoxyestrone (CHEBI:1189) is a aromatic ether (CHEBI:35618)
2-methoxyestrone (CHEBI:1189) is a phenolic steroid (CHEBI:177917)
2-methoxyestrone (CHEBI:1189) is a phenols (CHEBI:33853)
Incoming Relation(s)
2-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:37450) has functional parent 2-methoxyestrone (CHEBI:1189)
IUPAC Name 
3=hydroxy-2-methoxyestra-1,3,5(10)-trien-17-one
Synonym  Source
2-MethoxyestroneKEGG COMPOUND
UniProt Name  Source
2-methoxyestroneUniProt
Manual XrefsDatabases
C05299KEGG COMPOUND
LMST02010033LIPID MAPS
Registry NumbersSources
CAS:362-08-3KEGG COMPOUND
Citations