EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:87602 - 4-hydroxyestrone

ChEBI IDCHEBI:87602
ChEBI Name4-hydroxyestrone
Stars
DefinitionA 4-hydroxy steroid that is estrone substituted by a hydroxy group at position 4.
Last Modified26 January 2023
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)c(O)c3CC[C@@]21[H]
InChIInChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1
InChIKeyXQZVQQZZOVBNLU-QDTBLXIISA-N
Roles Classification
Biological Roles:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
estrogen  A hormone that stimulates or controls the development and maintenance of female sex characteristics in mammals by binding to oestrogen receptors. The oestrogens are named for their importance in the oestrous cycle. The oestrogens that occur naturally in the body, notably estrone, estradiol, estriol, and estetrol are steroids. Other compounds with oestrogenic activity are produced by plants (phytoestrogens) and fungi (mycoestrogens); synthetic compounds with oestrogenic activity are known as xenoestrogens.
carcinogenic agent  A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.
ChEBI Ontology
Outgoing Relation(s)
4-hydroxyestrone (CHEBI:87602) has functional parent estrone (CHEBI:17263)
4-hydroxyestrone (CHEBI:87602) has role carcinogenic agent (CHEBI:50903)
4-hydroxyestrone (CHEBI:87602) has role estrogen (CHEBI:50114)
4-hydroxyestrone (CHEBI:87602) has role human urinary metabolite (CHEBI:84087)
4-hydroxyestrone (CHEBI:87602) is a 17-oxo steroid (CHEBI:19168)
4-hydroxyestrone (CHEBI:87602) is a 3-hydroxy steroid (CHEBI:36834)
4-hydroxyestrone (CHEBI:87602) is a 4-hydroxy steroid (CHEBI:62846)
4-hydroxyestrone (CHEBI:87602) is a catechols (CHEBI:33566)
4-hydroxyestrone (CHEBI:87602) is a phenolic steroid (CHEBI:177917)
Incoming Relation(s)
4-hydroxyestrone 3-O-(β-D-glucuronide) (CHEBI:137960) has functional parent 4-hydroxyestrone (CHEBI:87602)
4-hydroxyestrone 4-O-(β-D-glucuronide) (CHEBI:137961) has functional parent 4-hydroxyestrone (CHEBI:87602)
IUPAC Name 
3,4-dihydroxyestra-1,3,5(10)-trien-17-one
Synonyms  Source
3,4-dihydroxy-estra-1,3,5(10)-trien-17-oneSUBMITTER
estra-1,3,5(10)-triene-3,4-diol-17-oneHMDB
UniProt Name  Source
4-hydroxyestroneUniProt
Manual XrefsDatabases
HMDB0005895HMDB
Registry NumbersSources
Reaxys:2221832Reaxys
CAS:3131-23-5ChemIDplus
Citations