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CHEBI:87605 - 6α-hydroxyestrone

ChEBI IDCHEBI:87605
ChEBI Name6α-hydroxyestrone
Stars
ASCII Name6alpha-hydroxyestrone
DefinitionA 6α-hydroxy steroid that is estrone substituted by an α-hydroxy group at position 6.
Last Modified24 August 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-WUAUYOTNSA-N
Roles Classification
Biological Role:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
ChEBI Ontology
Outgoing Relation(s)
6α-hydroxyestrone (CHEBI:87605) has functional parent estrone (CHEBI:17263)
6α-hydroxyestrone (CHEBI:87605) has role human urinary metabolite (CHEBI:84087)
6α-hydroxyestrone (CHEBI:87605) is a 17-oxo steroid (CHEBI:19168)
6α-hydroxyestrone (CHEBI:87605) is a 3-hydroxy steroid (CHEBI:36834)
6α-hydroxyestrone (CHEBI:87605) is a 6α-hydroxy steroid (CHEBI:36850)
6α-hydroxyestrone (CHEBI:87605) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
3,6α-dihydroxyestra-1,3,5(10)-trien-17-one
Synonyms  Source
3,6α-dihydroxy-estra-1,3,5(10)-trien-17-oneSUBMITTER
(6α)-3,6-dihydroxyestra-1,3,5(10)-trien-17-oneIUPAC
UniProt Name  Source
6α-hydroxyestroneUniProt
Registry NumbersSources
Reaxys:5974572Reaxys
CAS:1476-78-4ChemIDplus
Citations