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CHEBI:89268 - 2-hydroxyestradiol 3-methyl ether

ChEBI IDCHEBI:89268
ChEBI Name2-hydroxyestradiol 3-methyl ether
Stars
DefinitionA 17β-hydroxy steroid that is 17β-estradiol in which the hydrogen at position 2 has been replaced by a hydroxy group and the phenolic hydrogen at position 3 has bee replaced by a methyl group.
Last Modified10 April 2018
DownloadsMolfile
FormulaC19H26O3
Net Charge0
Average Mass302.414
Monoisotopic Mass302.18819
SMILES[H][C@@]12CCc3cc(OC)c(O)cc3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
InChIInChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
InChIKeyMMKYSUOJWFKECQ-SSTWWWIQSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) PubMed (9812172)
Roles Classification
Biological Role:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
ChEBI Ontology
Outgoing Relation(s)
2-hydroxyestradiol 3-methyl ether (CHEBI:89268) has functional parent 17β-estradiol (CHEBI:16469)
2-hydroxyestradiol 3-methyl ether (CHEBI:89268) has role human urinary metabolite (CHEBI:84087)
2-hydroxyestradiol 3-methyl ether (CHEBI:89268) is a 17β-hydroxy steroid (CHEBI:35343)
2-hydroxyestradiol 3-methyl ether (CHEBI:89268) is a 2-hydroxy steroid (CHEBI:36857)
2-hydroxyestradiol 3-methyl ether (CHEBI:89268) is a aromatic ether (CHEBI:35618)
2-hydroxyestradiol 3-methyl ether (CHEBI:89268) is a C19-steroid (CHEBI:131621)
IUPAC Name 
3-methoxyestra-1(10),2,4-triene-2,17β-diol
Synonyms  Source
(17β)-3-methoxyestra-1(10),2,4-triene-2,17-diolIUPAC
3-O-Methyl-2-hydroxyestradiolHMDB
3-Methoxy-1,3,5[10]-estratriene-2,17beta-diolHMDB
2-Hydroxyestradiol-3-methyl etherLIPID MAPS
3,17beta-dihydroxy-2-methoxy-1,3,5[10]-estratrieneHMDB
2,3,17beta-trihydroxy-1,3,5[10]-estratriene 2-methyl etherHMDB
UniProt Name  Source
2-hydroxy-3-methoxy-17β-estradiolUniProt
Manual XrefsDatabases
HMDB0000380HMDB
LMST02010051LIPID MAPS
Registry NumbersSources
Reaxys:5753020Reaxys
CAS:5976-65-8HMDB
Citations