| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:22:17 UTC |
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| Update Date | 2016-11-09 01:23:00 UTC |
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| Accession Number | CHEM043859 |
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| Identification |
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| Common Name | Bisnortilidin |
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| Class | Small Molecule |
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| Description | Bisnortilidine is an opioid metabolite. It is formed from tilidine by demethylation in the liver. |
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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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| Bisnortilidine, (1S-trans)-isomer | MeSH | | Bisnortilidine, (1R-trans)-isomer | MeSH | | Ethyl (1R,2S)-2-amino-1-phenylcyclohex-3-ene-1-carboxylic acid | Generator |
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| Chemical Formula | C15H19NO2 |
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| Average Molecular Mass | 245.322 g/mol |
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| Monoisotopic Mass | 245.142 g/mol |
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| CAS Registry Number | 53948-51-9 |
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| IUPAC Name | ethyl (1R,2S)-2-amino-1-phenylcyclohex-3-ene-1-carboxylate |
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| Traditional Name | ethyl (1R,2S)-2-amino-1-phenylcyclohex-3-ene-1-carboxylate |
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| SMILES | [H][C@]1(N)C=CCC[C@@]1(C(=O)OCC)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C15H19NO2/c1-2-18-14(17)15(11-7-6-10-13(15)16)12-8-4-3-5-9-12/h3-6,8-10,13H,2,7,11,16H2,1H3/t13-,15+/m0/s1 |
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| InChI Key | BTKAMSWFNMGLGM-DZGCQCFKSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Beta amino acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Beta amino acid or derivatives
- Aralkylamine
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Amine
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Primary aliphatic amine
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0190000000-6bb5f3dbfe822375bd67 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00lr-9330000000-36766aa50d174ab15f96 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-053r-9300000000-d4b32ca34f11e1ee757e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0390000000-8a3a4ce2a631f6181ad2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dm-1960000000-d919b6e31584ac210961 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-5900000000-4ea7af708f86ad84ccc4 | 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 | Not Available |
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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 | Bisnortilidine |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 162740 |
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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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