Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-04 18:58:12 UTC |
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Update Date | 2021-09-14 15:45:49 UTC |
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HMDB ID | HMDB0060766 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Hydroxyatomoxetine |
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Description | 4-Hydroxyatomoxetine is a metabolite of atomoxetine. Atomoxetine is a drug approved for the treatment of attention-deficit hyperactivity disorder (ADHD). It is a selective norepinephrine reuptake inhibitor or NRI, not to be confused with selective serotonin and norepinephrine reuptake inhibitors or selective serotonin reuptake inhibitors, both of which are currently the most prescribed form of antidepressants. (Wikipedia) |
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Structure | CNCC[C@@H](OC1=CC=C(O)C=C1C)C1=CC=CC=C1 InChI=1S/C17H21NO2/c1-13-12-15(19)8-9-16(13)20-17(10-11-18-2)14-6-4-3-5-7-14/h3-9,12,17-19H,10-11H2,1-2H3/t17-/m1/s1 |
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Synonyms | Value | Source |
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4-Hydroxyatomoxetine | MeSH |
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Chemical Formula | C17H21NO2 |
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Average Molecular Weight | 271.3541 |
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Monoisotopic Molecular Weight | 271.157228921 |
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IUPAC Name | 3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenol |
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Traditional Name | 3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenol |
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CAS Registry Number | Not Available |
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SMILES | CNCC[C@@H](OC1=CC=C(O)C=C1C)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C17H21NO2/c1-13-12-15(19)8-9-16(13)20-17(10-11-18-2)14-6-4-3-5-7-14/h3-9,12,17-19H,10-11H2,1-2H3/t17-/m1/s1 |
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InChI Key | PPXQPRLGNSJNJM-QGZVFWFLSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | 4-alkoxyphenols |
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Direct Parent | 4-alkoxyphenols |
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Alternative Parents | |
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Substituents | - 4-alkoxyphenol
- Phenoxy compound
- M-cresol
- Phenol ether
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Toluene
- Monocyclic benzene moiety
- Secondary aliphatic amine
- Ether
- Secondary amine
- Organonitrogen compound
- Organopnictogen compound
- Amine
- Organic nitrogen compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-Hydroxyatomoxetine,1TMS,isomer #1 | CNCC[C@@H](OC1=CC=C(O[Si](C)(C)C)C=C1C)C1=CC=CC=C1 | 2267.8 | Semi standard non polar | 33892256 | 4-Hydroxyatomoxetine,1TMS,isomer #2 | CC1=CC(O)=CC=C1O[C@H](CCN(C)[Si](C)(C)C)C1=CC=CC=C1 | 2465.9 | Semi standard non polar | 33892256 | 4-Hydroxyatomoxetine,2TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC=C1O[C@H](CCN(C)[Si](C)(C)C)C1=CC=CC=C1 | 2449.7 | Semi standard non polar | 33892256 | 4-Hydroxyatomoxetine,2TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC=C1O[C@H](CCN(C)[Si](C)(C)C)C1=CC=CC=C1 | 2377.9 | Standard non polar | 33892256 | 4-Hydroxyatomoxetine,2TMS,isomer #1 | CC1=CC(O[Si](C)(C)C)=CC=C1O[C@H](CCN(C)[Si](C)(C)C)C1=CC=CC=C1 | 2737.9 | Standard polar | 33892256 | 4-Hydroxyatomoxetine,1TBDMS,isomer #1 | CNCC[C@@H](OC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1C)C1=CC=CC=C1 | 2526.6 | Semi standard non polar | 33892256 | 4-Hydroxyatomoxetine,1TBDMS,isomer #2 | CC1=CC(O)=CC=C1O[C@H](CCN(C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 2703.6 | Semi standard non polar | 33892256 | 4-Hydroxyatomoxetine,2TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1O[C@H](CCN(C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 2944.4 | Semi standard non polar | 33892256 | 4-Hydroxyatomoxetine,2TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1O[C@H](CCN(C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 2780.0 | Standard non polar | 33892256 | 4-Hydroxyatomoxetine,2TBDMS,isomer #1 | CC1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1O[C@H](CCN(C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 2959.6 | Standard polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyatomoxetine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9530000000-c91182dc695179fddf87 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyatomoxetine GC-MS (1 TMS) - 70eV, Positive | splash10-0007-9712000000-26f4f405844467d4e33c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxyatomoxetine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyatomoxetine 10V, Positive-QTOF | splash10-00dl-0090000000-6a31a9d45a4a0420f036 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyatomoxetine 20V, Positive-QTOF | splash10-0006-6590000000-cc86d73690da7728b83f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyatomoxetine 40V, Positive-QTOF | splash10-05mo-9500000000-52d95723071aefeb5966 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyatomoxetine 10V, Negative-QTOF | splash10-00di-0090000000-dad7f2558aa04b5b8faa | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyatomoxetine 20V, Negative-QTOF | splash10-00di-2190000000-8842b58e374bde444f0a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyatomoxetine 40V, Negative-QTOF | splash10-00di-8910000000-c606afd0465b22e0a13f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyatomoxetine 10V, Positive-QTOF | splash10-006y-6940000000-d37c22170369cb4bade5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyatomoxetine 20V, Positive-QTOF | splash10-066u-2900000000-bcd1f93eddac0bfa4238 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyatomoxetine 40V, Positive-QTOF | splash10-05mo-6900000000-be9da27c127bb15d553f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyatomoxetine 10V, Negative-QTOF | splash10-00di-0930000000-3ec2b8cb73ba720b9fee | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyatomoxetine 20V, Negative-QTOF | splash10-00di-0900000000-5eccc1769b0a5349e296 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxyatomoxetine 40V, Negative-QTOF | splash10-00di-5900000000-7472b4adf0ab7dd4fad6 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Cytoplasm
- Membrane (predicted from logP)
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Biospecimen Locations | |
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Tissue Locations | |
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Pathways | |
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Normal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Normal | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 9816910 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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