Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-09 16:05:33 UTC |
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Update Date | 2019-07-23 07:15:19 UTC |
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HMDB ID | HMDB0060891 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-Desmethylterbinafine |
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Description | N-Desmethylterbinafine belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. N-Desmethylterbinafine is a very strong basic compound (based on its pKa). It is highly lipophilic in nature and tends to accumulate in skin, nails, and fatty tissues. N-Desmethylterbinafine is a metabolite of terbinafine. Terbinafine hydrochloride is a synthetic allylamine antifungal from Novartis. |
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Structure | CC(C)(C)C#C\C=C\CNCC1=CC=CC2=CC=CC=C12 InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ |
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Synonyms | Value | Source |
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Desmethylterbinafine, (e)-isomer | HMDB | Desmethylterbinafine hydrochloride, (e)-isomer | HMDB | Desmethylterbinafine | MeSH |
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Chemical Formula | C20H23N |
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Average Molecular Weight | 277.4033 |
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Monoisotopic Molecular Weight | 277.183049741 |
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IUPAC Name | [(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](naphthalen-1-ylmethyl)amine |
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Traditional Name | [(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](naphthalen-1-ylmethyl)amine |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C)C#C\C=C\CNCC1=CC=CC2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+ |
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InChI Key | IZJZLXQHMWUCIC-XBXARRHUSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Not Available |
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Direct Parent | Naphthalenes |
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Alternative Parents | |
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Substituents | - Naphthalene
- Aralkylamine
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | |
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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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N-Desmethylterbinafine,1TMS,isomer #1 | CC(C)(C)C#C/C=C/CN(CC1=CC=CC2=CC=CC=C12)[Si](C)(C)C | 2318.0 | Semi standard non polar | 33892256 | N-Desmethylterbinafine,1TMS,isomer #1 | CC(C)(C)C#C/C=C/CN(CC1=CC=CC2=CC=CC=C12)[Si](C)(C)C | 2495.1 | Standard non polar | 33892256 | N-Desmethylterbinafine,1TMS,isomer #1 | CC(C)(C)C#C/C=C/CN(CC1=CC=CC2=CC=CC=C12)[Si](C)(C)C | 3190.2 | Standard polar | 33892256 | N-Desmethylterbinafine,1TBDMS,isomer #1 | CC(C)(C)C#C/C=C/CN(CC1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2556.2 | Semi standard non polar | 33892256 | N-Desmethylterbinafine,1TBDMS,isomer #1 | CC(C)(C)C#C/C=C/CN(CC1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 2682.7 | Standard non polar | 33892256 | N-Desmethylterbinafine,1TBDMS,isomer #1 | CC(C)(C)C#C/C=C/CN(CC1=CC=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3260.1 | Standard polar | 33892256 |
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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 - N-Desmethylterbinafine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0596-1930000000-cd75c3521c488cd06441 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Desmethylterbinafine 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 - N-Desmethylterbinafine 10V, Positive-QTOF | splash10-004l-0790000000-48cf9a06ce59d2b5cec9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethylterbinafine 20V, Positive-QTOF | splash10-0006-0910000000-7dd31856f24ef0b93957 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethylterbinafine 40V, Positive-QTOF | splash10-0006-2900000000-8576e3e9be6070199004 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethylterbinafine 10V, Negative-QTOF | splash10-004i-0190000000-a2cc4270b6d348b87c9c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethylterbinafine 20V, Negative-QTOF | splash10-056r-0980000000-d7b29ca9e90d2e10614a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethylterbinafine 40V, Negative-QTOF | splash10-056r-0900000000-b30cc7379173d05ec4fd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethylterbinafine 10V, Positive-QTOF | splash10-0006-0930000000-f6db78b9e73cd09bed17 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethylterbinafine 20V, Positive-QTOF | splash10-004i-3940000000-8d1d265c93e478ef1ef6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethylterbinafine 40V, Positive-QTOF | splash10-0006-5900000000-d4a57ea4dff3a9f5ef36 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethylterbinafine 10V, Negative-QTOF | splash10-004i-0090000000-c524df0015f139e69d14 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethylterbinafine 20V, Negative-QTOF | splash10-004i-0690000000-d35bfcf98df5aa8e7567 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Desmethylterbinafine 40V, Negative-QTOF | splash10-0fbc-0910000000-6f3bd0a35275de042a7a | 2021-10-12 | Wishart Lab | View Spectrum |
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