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CHEBI:77006 - 17β-estradiol 3-benzoate

ChEBI IDCHEBI:77006
ChEBI Name17β-estradiol 3-benzoate
Stars
ASCII Name17beta-estradiol 3-benzoate
DefinitionA benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17β-estradiol.
Last Modified22 February 2017
SubmitterGareth Owen
DownloadsMolfile
FormulaC25H28O3
Net Charge0
Average Mass376.496
Monoisotopic Mass376.20384
SMILES[H][C@@]12CCc3cc(OC(=O)c4ccccc4)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
InChIInChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1
InChIKeyUYIFTLBWAOGQBI-BZDYCCQFSA-N
Wikipedia
Roles Classification
Biological Roles:
estrogen receptor agonist  An agonist at the estrogen receptor.
xenoestrogen  A synthetic or semi-synthetic compound that has oestrogenic activity.
Application:
xenoestrogen  A synthetic or semi-synthetic compound that has oestrogenic activity.
ChEBI Ontology
Outgoing Relation(s)
17β-estradiol 3-benzoate (CHEBI:77006) has functional parent 17β-estradiol (CHEBI:16469)
17β-estradiol 3-benzoate (CHEBI:77006) has role estrogen receptor agonist (CHEBI:63951)
17β-estradiol 3-benzoate (CHEBI:77006) has role xenoestrogen (CHEBI:76988)
17β-estradiol 3-benzoate (CHEBI:77006) is a 17β-hydroxy steroid (CHEBI:35343)
17β-estradiol 3-benzoate (CHEBI:77006) is a benzoate ester (CHEBI:36054)
IUPAC Name 
(17β)-17-hydroxyestra-1(10),2,4-trien-3-yl benzoate
INNs  Source
estradioli benzoasChemIDplus
benzoate d'estradiolChemIDplus
estradiol benzoateChemIDplus
benzoato de estradiolChemIDplus
Synonyms  Source
estradiol monobenzoateChemIDplus
oestradiol monobenzoateChemIDplus
oestradiol 3-benzoateChemIDplus
17β-estradiol monobenzoateChemIDplus
estra-1,3,5(10)-triene-3,17β-diol 3-benzoateChemIDplus
oestradiol benzoateChEBI
Brand Names  Source
Agofollin DepotChemIDplus
Progynon benzoateChemIDplus
Primogyn BChemIDplus
BenovocylinChemIDplus
Ovasterol-BChemIDplus
Progynon BChemIDplus
Manual XrefsDatabases
Estradiol_benzoateWikipedia
C13444KEGG COMPOUND
D01953KEGG DRUG
DB00783DrugBank
LSM-26352LINCS
1058DrugCentral
Registry NumbersSources
Reaxys:3107526Reaxys
CAS:50-50-0ChemIDplus
CAS:50-50-0NIST Chemistry WebBook
CAS:50-50-0KEGG COMPOUND
Citations