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CHEBI:87620 - 16β-hydroxyestradiol

ChEBI IDCHEBI:87620
ChEBI Name16β-hydroxyestradiol
Stars
ASCII Name16beta-hydroxyestradiol
DefinitionA 3-hydroxy steroid that is 17β-estradiol substituted by a β-hydroxy group at position 16.
Last Modified10 July 2017
Submitternhn
DownloadsMolfile
FormulaC18H24O3
Net Charge0
Average Mass288.387
Monoisotopic Mass288.17254
SMILES[H][C@@]12CCc3cc(O)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](O)[C@@H](O)C[C@@]21[H]
InChIInChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1
InChIKeyPROQIPRRNZUXQM-ZMSHIADSSA-N
Roles Classification
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
Application:
anti-inflammatory drug  A substance that reduces or suppresses inflammation.
ChEBI Ontology
Outgoing Relation(s)
16β-hydroxyestradiol (CHEBI:87620) has functional parent 17β-estradiol (CHEBI:16469)
16β-hydroxyestradiol (CHEBI:87620) has parent hydride estrane (CHEBI:23966)
16β-hydroxyestradiol (CHEBI:87620) has role anti-inflammatory drug (CHEBI:35472)
16β-hydroxyestradiol (CHEBI:87620) has role human xenobiotic metabolite (CHEBI:76967)
16β-hydroxyestradiol (CHEBI:87620) is a 16β-hydroxy steroid (CHEBI:17354)
16β-hydroxyestradiol (CHEBI:87620) is a 17β-hydroxy steroid (CHEBI:35343)
16β-hydroxyestradiol (CHEBI:87620) is a 3-hydroxy steroid (CHEBI:36834)
16β-hydroxyestradiol (CHEBI:87620) is a phenolic steroid (CHEBI:177917)
16β-hydroxyestradiol (CHEBI:87620) is a phenols (CHEBI:33853)
Incoming Relation(s)
16-epiestriol 16-O-(β-D-glucuronide) (CHEBI:137723) has functional parent 16β-hydroxyestradiol (CHEBI:87620)
16-epiestriol 3-O-(β-D-glucuronide) (CHEBI:137720) has functional parent 16β-hydroxyestradiol (CHEBI:87620)
IUPAC Names 
(16β,17β)-estra-1(10),2,4-triene-3,16,17-triol
estra-1(10),2,4-triene-3,16β,17β-triol
INNs  Source
epiestriolChemIDplus
epiestriolumChemIDplus
Synonyms  Source
estra-1,3,5(10)-triene-3,16β,17β-triolSUBMITTER
ActriolHMDB
16-EpiestriolHMDB
estra-1,3,5(10)-triene-3,16β,17-triolHMDB
16β,17β-estriolHMDB
EpioestriolumChemIDplus
UniProt Name  Source
16β,17β-estriolUniProt
Manual XrefsDatabases
HMDB0000347HMDB
Registry NumbersSources
Reaxys:3210437Reaxys
CAS:547-81-9ChemIDplus
Citations