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CHEBI:138727 - 17β-estradiol 3-O-carboxymethyl ether
| Formula | C20H26O4 |
| Net Charge | 0 |
| Average Mass | 330.424 |
| Monoisotopic Mass | 330.18311 |
| SMILES | [H][C@@]12CCc3cc(OCC(=O)O)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H] |
| 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 |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Role: | 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. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 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 | Source |
|---|---|
| {[(17β)-17-hydroxyestra-1,3,5(10)-trien-3-yl]oxy}acetic acid | IUPAC |
| estradiol-3-O-carboxymethyl ether | ChEBI |
| Estradiol-3-O-carboxymethyl ether | ChemIDplus |
| EDCME | ChemIDplus |
| ((17beta-hydroxyestra-1,3,5(10)-trien-3-yl)oxy)acetic acid | ChemIDplus |
| E23CME | ChEBI |
| Registry Numbers | Sources |
|---|---|
| Reaxys:3157739 | Reaxys |
| CAS:41164-36-7 | ChemIDplus |
| Citations |
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