CHEBI:77006 - 17β-estradiol 3-benzoate

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ChEBI Name 17β-estradiol 3-benzoate ChEBI ID CHEBI:77006 ChEBI ASCII Name 17beta-estradiol 3-benzoate Definition A benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17β-estradiol. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Wikipedia License Read full article at Wikipedia Formula C25H28O3 Net Charge 0 Average Mass 376.48800 Monoisotopic Mass 376.20384 InChI InChI=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 InChIKey UYIFTLBWAOGQBI-BZDYCCQFSA-N SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CC[C@@H]2O Roles Classification Biological Role(s): xenoestrogen A synthetic or semi-synthetic compound that has oestrogenic activity. estrogen receptor agonist An agonist at the estrogen receptor. Application(s): xenoestrogen A synthetic or semi-synthetic compound that has oestrogenic activity. View more via ChEBI Ontology ChEBI Ontology Outgoing 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 Sources benzoate d'estradiol ChemIDplus benzoato de estradiol ChemIDplus estradiol benzoate ChemIDplus estradioli benzoas ChemIDplus Synonyms Sources 17-beta-Estradiol 3-benzoate KEGG COMPOUND 17β-estradiol monobenzoate ChemIDplus β-estradiol 3-benzoate ChEBI estra-1,3,5(10)-triene-3,17β-diol 3-benzoate ChemIDplus estradiol monobenzoate ChemIDplus oestradiol 3-benzoate ChemIDplus oestradiol benzoate ChEBI oestradiol monobenzoate ChemIDplus Brand Names Sources Agofollin Depot ChemIDplus Benovocylin ChemIDplus Benzo-Gynoestryl ChemIDplus Benztrone ChemIDplus Estrogin NIST Chemistry WebBook Folone NIST Chemistry WebBook Mesalin NIST Chemistry WebBook Ovahormon KEGG DRUG Ovasterol-B ChemIDplus Primogyn B ChemIDplus Progynon B ChemIDplus Progynon benzoate ChemIDplus Manual Xrefs Databases 1058 DrugCentral C13444 KEGG COMPOUND D01953 KEGG DRUG DB00783 DrugBank Estradiol_benzoate Wikipedia LSM-26352 LINCS View more database links Registry Numbers Types Sources 3107526 Reaxys Registry Number Reaxys 50-50-0 CAS Registry Number NIST Chemistry WebBook 50-50-0 CAS Registry Number ChemIDplus Citations Types Sources 18356042 PubMed citation Europe PMC 19090709 PubMed citation Europe PMC Last Modified 22 February 2017