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CHEBI:136972 - 4-methoxyestrone
| Formula | C19H24O3 |
| Net Charge | 0 |
| Average Mass | 300.398 |
| Monoisotopic Mass | 300.17254 |
| SMILES | [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(O)c(OC)c3CC[C@@]21[H] |
| InChI | InChI=1S/C19H24O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1 |
| InChIKey | PUEXVLNGOBYUEW-BFDPJXHCSA-N |
| Wikipedia |
|---|
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Homo sapiens (ncbitaxon:9606) | - | PubMed (21561814) |
| Roles Classification |
|---|
| Biological Roles: | genotoxin A role played by a chemical compound to induce direct or indirect DNA damage. Such damage can potentially lead to the formation of a malignant tumour, but DNA damage does not lead inevitably to the creation of cancerous cells. human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). estrogen A hormone that stimulates or controls the development and maintenance of female sex characteristics in mammals by binding to oestrogen receptors. The oestrogens are named for their importance in the oestrous cycle. The oestrogens that occur naturally in the body, notably estrone, estradiol, estriol, and estetrol are steroids. Other compounds with oestrogenic activity are produced by plants (phytoestrogens) and fungi (mycoestrogens); synthetic compounds with oestrogenic activity are known as xenoestrogens. |
| Application: | biomarker A substance used as an indicator of a biological state. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 4-methoxyestrone (CHEBI:136972) has functional parent estrone (CHEBI:17263) |
| 4-methoxyestrone (CHEBI:136972) has role biomarker (CHEBI:59163) |
| 4-methoxyestrone (CHEBI:136972) has role estrogen (CHEBI:50114) |
| 4-methoxyestrone (CHEBI:136972) has role genotoxin (CHEBI:50902) |
| 4-methoxyestrone (CHEBI:136972) has role human metabolite (CHEBI:77746) |
| 4-methoxyestrone (CHEBI:136972) is a 17-oxo steroid (CHEBI:19168) |
| 4-methoxyestrone (CHEBI:136972) is a 3-hydroxy steroid (CHEBI:36834) |
| 4-methoxyestrone (CHEBI:136972) is a aromatic ether (CHEBI:35618) |
| 4-methoxyestrone (CHEBI:136972) is a phenols (CHEBI:33853) |
| Incoming Relation(s) |
| 4-methoxyestrone 3-O-(β-D-glucuronide) (CHEBI:137965) has functional parent 4-methoxyestrone (CHEBI:136972) |
| IUPAC Name |
|---|
| 3-hydroxy-4-methoxyestra-1,3,5(10)-trien-17-one |
| Synonyms | Source |
|---|---|
| 4-MeOE1 | SUBMITTER |
| 4-Hydroxyestrone-4-methyl ether | ChemIDplus |
| UniProt Name | Source |
|---|---|
| 4-methoxyestrone | UniProt |
| Manual Xrefs | Databases |
|---|---|
| HMDB0060088 | HMDB |
| 4-Methoxyestrone | Wikipedia |
| Registry Numbers | Sources |
|---|---|
| Reaxys:3153470 | Reaxys |
| CAS:58562-33-7 | ChemIDplus |
| Citations |
|---|