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> Main
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.
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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