| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-26 07:09:17 UTC |
|---|
| Update Date | 2016-11-09 01:21:25 UTC |
|---|
| Accession Number | CHEM036008 |
|---|
| Identification |
|---|
| Common Name | 4-Hydroxyestradiol |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 1,3,5[10]-Estratriene-3,4,17beta-triol | HMDB | | 3,4,17beta-Estriol | HMDB | | 3,4,17beta-Trihydroxy-1,3,5[10]-estratriene | HMDB | | 4,17 Dihydroxy estradiol | HMDB | | 4-Hydroxy-17beta-estradiol | HMDB | | 4-Hydroxy-estradiol | HMDB | | 4-Hydroxyestradiol-17 beta | HMDB | | 4-Hydroxyestradiol-17beta | HMDB | | 4-OH-Estradiol | HMDB | | 4OHE2 | HMDB | | 4-Hydroxyestradiol-17 alpha | MeSH | | 4-Hydroxyestradiol | MeSH |
|
|---|
| Chemical Formula | C18H24O3 |
|---|
| Average Molecular Mass | 288.381 g/mol |
|---|
| Monoisotopic Mass | 288.173 g/mol |
|---|
| CAS Registry Number | 5976-61-4 |
|---|
| IUPAC Name | (14S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-5,6,14-triol |
|---|
| Traditional Name | (14S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-5,6,14-triol |
|---|
| SMILES | C[C@]12CCC3C(CCC4=C3C=CC(O)=C4O)C1CC[C@@H]2O |
|---|
| InChI Identifier | InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11?,12?,14?,16-,18-/m0/s1 |
|---|
| InChI Key | QOZFCKXEVSGWGS-JNYWYMJGSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Steroids and steroid derivatives |
|---|
| Sub Class | Estrane steroids |
|---|
| Direct Parent | Estrogens and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Estrogen-skeleton
- 3-hydroxysteroid
- 4-hydroxysteroid
- 17-hydroxysteroid
- Hydroxysteroid
- Phenanthrene
- Tetralin
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Alcohol
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0adr-2490000000-3aa4258bafb58fa45700 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-002u-1002900000-9d2df63f119c9dbf0962 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dr-0090000000-ed24fd96ce297ed99b3a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dr-0690000000-235f4fdeb530ba151b7e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000f-7590000000-d4d1f4c9d17256df8044 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-aff5ef70c0e417742016 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0090000000-e8909947f3f0e44912b2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-0090000000-dc9ec3182d5ff0ec464a | 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 | HMDB0005896 |
|---|
| FooDB ID | FDB023787 |
|---|
| 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 | 4-Hydroxyestradiol |
|---|
| Chemspider ID | 23205091 |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 44348689 |
|---|
| Kegg Compound ID | C14209 |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
