| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 03:36:53 UTC |
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| Update Date | 2016-11-09 01:15:25 UTC |
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| Accession Number | CHEM016554 |
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| Identification |
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| Common Name | Alphaxalone |
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| Class | Small Molecule |
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| Description | Alfaxalone, also known as alphaxalone or alphaxolone, is a neuroactive steroid and general anaesthetic. It is used in veterinary practice under the trade name Alfaxan, and is licensed for use in both dogs and cats. Along with alfadolone, it is also one of the constituents of anesthetic drug mixture althesin. |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Alfaxalone | KEGG | | Alphaxalone, (3alpha,5beta)-isomer | MeSH | | Alphaxalone, (3beta,5beta)-isomer | MeSH | | Alfaxolone | MeSH | | Alphaxalone, (3alpha)-isomer | MeSH | | Alphaxalone, (3beta,5alpha)-isomer | MeSH | | Alphaxalone | MeSH | | delta(16)-Alfaxalone | MeSH |
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| Chemical Formula | C21H32O3 |
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| Average Molecular Mass | 332.484 g/mol |
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| Monoisotopic Mass | 332.235 g/mol |
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| CAS Registry Number | 23930-19-0 |
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| IUPAC Name | (1S,2S,5R,7S,10S,11S,14S,15S)-14-acetyl-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one |
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| Traditional Name | alfaxalone |
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| SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C)C(C)=O |
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| InChI Identifier | InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1 |
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| InChI Key | DUHUCHOQIDJXAT-OLVMNOGESA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Pregnane steroids |
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| Direct Parent | Gluco/mineralocorticoids, progestogins and derivatives |
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| Alternative Parents | |
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| Substituents | - Progestogin-skeleton
- 20-oxosteroid
- 3-hydroxysteroid
- 3-alpha-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- 11-oxosteroid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Alcohol
- Organooxygen compound
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-0ac1-3930000000-0197081ff727780b04f8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0159-0029000000-9bece51b4942196956fa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-015j-0295000000-e5fc340c6e020bf195c4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052o-3190000000-69dd62d5073274425a38 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-092ba412f2d7896e15fc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0019000000-445b7a51d0a734217f0b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-030a-1196000000-cba15b00bf9b4c7b57de | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DB11371 |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Alfaxalone |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 104845 |
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| Kegg Compound ID | C13803 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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