| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-06-03 13:37:38 UTC |
|---|
| Update Date | 2016-11-09 01:23:24 UTC |
|---|
| Accession Number | CHEM045725 |
|---|
| Identification |
|---|
| Common Name | b-Estradiol-17-acetat |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 1,3,5[10]-Estratriene-3,17b-diol 17-acetate | Generator | | 1,3,5[10]-Estratriene-3,17b-diol 17-acetic acid | Generator | | 1,3,5[10]-Estratriene-3,17beta-diol 17-acetic acid | Generator | | 1,3,5[10]-Estratriene-3,17β-diol 17-acetate | Generator | | 1,3,5[10]-Estratriene-3,17β-diol 17-acetic acid | Generator | | Estradiol 17-acetate, (17beta, monoacetate)-isomer | MeSH | | Estradiol 17 beta-acetate | MeSH | | Estradiol 17-acetate, (17alpha)-isomer | MeSH | | Estradiol 17-acetate, (17beta)-isomer | MeSH | | Estradiol 17-acetate, (8alpha,17beta)-isomer | MeSH | | Estradiol 17-acetate | MeSH |
|
|---|
| Chemical Formula | C20H26O3 |
|---|
| Average Molecular Mass | 314.425 g/mol |
|---|
| Monoisotopic Mass | 314.188 g/mol |
|---|
| CAS Registry Number | 1743-60-8 |
|---|
| IUPAC Name | 5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl acetate |
|---|
| Traditional Name | 5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl acetate |
|---|
| SMILES | CC(=O)OC1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C |
|---|
| InChI Identifier | InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3 |
|---|
| InChI Key | QAHOQNJVHDHYRN-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Steroids and steroid derivatives |
|---|
| Sub Class | Steroid esters |
|---|
| Direct Parent | Steroid esters |
|---|
| Alternative Parents | |
|---|
| Substituents | - Steroid ester
- Estrogen-skeleton
- 3-hydroxysteroid
- Estrane-skeleton
- Hydroxysteroid
- Phenanthrene
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aromatic homopolycyclic compound
|
|---|
| Molecular Framework | Aromatic homopolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0098000000-aa58a82609f2c5d02ff9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-0391000000-4918aa27ff03a45e62d8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ba-5890000000-58447c9795925e7baa1f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03k9-1069000000-a8122a20451866807d73 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0229-3094000000-5c150f371d54d06dca5b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-3090000000-75b87c8e72e2b164bd4c | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | 91592 |
|---|
| PubChem Compound ID | 628698 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
