CHEBI:138727 - 17β-estradiol 3-O-carboxymethyl ether

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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.
Supplier Information
Download Molfile XML SDF
Formula C20H26O4
Net Charge 0
Average Mass 330.419
Monoisotopic Mass 330.183
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 (Bronsted 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
E23CME 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 Waiting for Citations Types Sources
3071882 PubMed citation Europe PMC
867445 PubMed citation Europe PMC
Last Modified
18 October 2017