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ChEBI
> Main
CHEBI:138727 - 17β-estradiol 3-
O
-carboxymethyl ether
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ChEBI Ontology
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ChEBI Name
17β-estradiol 3-
O
-carboxymethyl ether
ChEBI ID
CHEBI:138727
ChEBI ASCII Name
17beta-estradiol 3-O-carboxymethyl ether
Definition
A 17β-hydroxy steroid that is 17β-estradiol in which the 3-hydroxy group carries a carboxymethyl substituent.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C20H26O4
Net Charge
0
Average Mass
330.419
Monoisotopic Mass
330.18311
InChI
InChI=1S/C20H26O4/c1-
20-
9-
8-
15-
14-
5-
3-
13(24-
11-
19(22)
23)
10-
12(14)
2-
4-
16(15)
17(20)
6-
7-
18(20)
21/h3,5,10,15-
18,21H,2,4,6-
9,11H2,1H3,(H,22,23)
/t15-
,16-
,17+,18+,20+/m1/s1
InChIKey
DFDLVUUNTZHQBI-JGLNRKDHSA-N
SMILES
C1[C@]2([C@]3([C@@](C4=C(C=C(OCC(=O)O)C=C4)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
hapten
Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
17β-estradiol 3-
O
-carboxymethyl ether (
CHEBI:138727
)
has functional parent
17β-estradiol (
CHEBI:16469
)
17β-estradiol 3-
O
-carboxymethyl ether (
CHEBI:138727
)
has role
hapten (
CHEBI:59174
)
17β-estradiol 3-
O
-carboxymethyl ether (
CHEBI:138727
)
is a
17β-hydroxy steroid (
CHEBI:35343
)
17β-estradiol 3-
O
-carboxymethyl ether (
CHEBI:138727
)
is a
ether (
CHEBI:25698
)
17β-estradiol 3-
O
-carboxymethyl ether (
CHEBI:138727
)
is a
monocarboxylic acid (
CHEBI:25384
)
IUPAC Name
{[17β-hydroxyestra-1,3,5(10)-trien-3-yl]oxy}acetic acid
Synonyms
Sources
((17beta-hydroxyestra-1,3,5(10)-trien-3-yl)oxy)acetic acid
ChemIDplus
E
2
3CME
ChEBI
EDCME
ChemIDplus
Estradiol-3-O-carboxymethyl ether
ChemIDplus
estradiol-3-
O
-carboxymethyl ether
ChEBI
{[(17β)-17-hydroxyestra-1,3,5(10)-trien-3-yl]oxy}acetic acid
IUPAC
Registry Numbers
Types
Sources
3157739
Reaxys Registry Number
Reaxys
41164-36-7
CAS Registry Number
ChemIDplus
Citations
Types
Sources
3071882
PubMed citation
Europe PMC
867445
PubMed citation
Europe PMC
Last Modified
18 October 2017