| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:01:29 UTC |
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| Update Date | 2016-11-09 01:22:56 UTC |
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| Accession Number | CHEM043536 |
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| Identification |
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| Common Name | amitriptylinoxide |
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| Class | Small Molecule |
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| Description | Amitriptylinoxide has been used in trials studying Major Depression. |
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| Contaminant Sources | |
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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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| Amioxid-neuraxpharm | MeSH | | Equilibrin | MeSH | | Amitriptyline N-oxide | MeSH | | AMITRYPTYLINE-N-oxide | ChEMBL | | Neuraxpharm brand OF amitriptylinoxide | MeSH |
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| Chemical Formula | C20H23NO |
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| Average Molecular Mass | 293.410 g/mol |
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| Monoisotopic Mass | 293.178 g/mol |
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| CAS Registry Number | 4317-14-0 |
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| IUPAC Name | N,N-dimethyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propanamine oxide |
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| Traditional Name | N,N-dimethyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propanamine oxide |
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| SMILES | CN(C)(=O)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 |
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| InChI Identifier | InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 |
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| InChI Key | ZPMKQFOGINQDAM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Dibenzocycloheptenes |
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| Sub Class | Not Available |
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| Direct Parent | Dibenzocycloheptenes |
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| Alternative Parents | |
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| Substituents | - Dibenzocycloheptene
- Trialkyl amine oxide
- Trisubstituted n-oxide
- N-oxide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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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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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-02u0-2090000000-d7fb06224fe8427373e9 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0090000000-c02cdbd420e7b51aa3f5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000x-1290000000-0485ea8aae64d9f02081 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-8890000000-9cf28c03589e80640837 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0090000000-44bb391917b6dc9f2daf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-1090000000-1e248bc029ada82d6d9f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-0290000000-dc4cb18f85859510c1da | 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 | DB13114 |
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| HMDB ID | HMDB0248338 |
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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 | Amitriptylinoxide |
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| Chemspider ID | 19137 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 20313 |
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| Kegg Compound ID | Not Available |
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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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