EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:87626 - 6β-hydroxyestrone

ChEBI IDCHEBI:87626
ChEBI Name6β-hydroxyestrone
Stars
ASCII Name6beta-hydroxyestrone
DefinitionA 3-hydroxy steroid that is estrone substituted by a β-hydroxy group at position 6.
Last Modified4 September 2015
Submitternhn
DownloadsMolfile
FormulaC18H22O3
Net Charge0
Average Mass286.371
Monoisotopic Mass286.15689
SMILES[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3[C@H](O)C[C@@]21[H]
InChIInChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16-,18+/m1/s1
InChIKeyHTORTGVWUGQTHQ-UHOVARLQSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) - PubMed (9192820)
Roles Classification
Biological Roles:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
6β-hydroxyestrone (CHEBI:87626) has functional parent estrone (CHEBI:17263)
6β-hydroxyestrone (CHEBI:87626) has parent hydride estrane (CHEBI:23966)
6β-hydroxyestrone (CHEBI:87626) has role human xenobiotic metabolite (CHEBI:76967)
6β-hydroxyestrone (CHEBI:87626) has role mouse metabolite (CHEBI:75771)
6β-hydroxyestrone (CHEBI:87626) is a 17-oxo steroid (CHEBI:19168)
6β-hydroxyestrone (CHEBI:87626) is a 3-hydroxy steroid (CHEBI:36834)
6β-hydroxyestrone (CHEBI:87626) is a 6β-hydroxy steroid (CHEBI:36851)
6β-hydroxyestrone (CHEBI:87626) is a phenols (CHEBI:33853)
IUPAC Name 
3,6β-dihydroxy-estra-1,3,5(10)-trien-17-one
Synonym  Source
(6β)-3,6-dihydroxyestra-1,3,5(10)-trien-17-oneIUPAC
UniProt Name  Source
6β-hydroxyestroneUniProt
Registry NumbersSources
Reaxys:6904811Reaxys
Citations