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CHEBI:87598 - 7α-hydroxyestradiol

ChEBI IDCHEBI:87598
ChEBI Name7α-hydroxyestradiol
Stars
ASCII Name7alpha-hydroxyestradiol
DefinitionA 7α-hydroxy steroid that is 17β-estradiol substituted by an α-hydroxy group at position 7.
Last Modified3 September 2015
Submitternhn
DownloadsMolfile
FormulaC18H24O3
Net Charge0
Average Mass288.387
Monoisotopic Mass288.17254
SMILES[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3C[C@@H](O)[C@@]21[H]
InChIInChI=1S/C18H24O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-17,19-21H,4-7,9H2,1H3/t13-,14+,15-,16+,17-,18+/m1/s1
InChIKeyCQPNIWHVQNCXHA-HTPGKPQGSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (12865317)
Roles Classification
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
7α-hydroxyestradiol (CHEBI:87598) has functional parent 17β-estradiol (CHEBI:16469)
7α-hydroxyestradiol (CHEBI:87598) has parent hydride estrane (CHEBI:23966)
7α-hydroxyestradiol (CHEBI:87598) has role human xenobiotic metabolite (CHEBI:76967)
7α-hydroxyestradiol (CHEBI:87598) is a 17β-hydroxy steroid (CHEBI:35343)
7α-hydroxyestradiol (CHEBI:87598) is a 3-hydroxy steroid (CHEBI:36834)
7α-hydroxyestradiol (CHEBI:87598) is a 7α-hydroxy steroid (CHEBI:36843)
7α-hydroxyestradiol (CHEBI:87598) is a phenolic steroid (CHEBI:177917)
7α-hydroxyestradiol (CHEBI:87598) is a phenols (CHEBI:33853)
IUPAC Name 
estra-1(10),2,4-triene-3,7α,17β-triol
Synonyms  Source
estra-1,3,5(10)-triene-3,7α,17β-triolSUBMITTER
7α-hydroxyestradiol-17βSUBMITTER
(7α,17β)-estra-1,3,5(10)-trien-3,7,17-triolSUBMITTER
NSC 89844ChemIDplus
Estra-1,3,5(10)-triene-3,7,17-triolChemIDplus
7α-hydroxy-β-estradiolChEBI
UniProt Name  Source
7α-hydroxy-17β-estradiolUniProt
Registry NumbersSources
Reaxys:2622731Reaxys
CAS:3398-11-6ChemIDplus
Citations