Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:01:37 UTC |
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Update Date | 2021-09-14 14:58:38 UTC |
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HMDB ID | HMDB0014257 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | E-10-Hydroxydesmethylnortriptyline |
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Description | E-10-Hydroxydesmethylnortriptyline 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. E-10-Hydroxydesmethylnortriptyline is a very strong basic compound (based on its pKa). E-10-Hydroxydesmethylnortriptyline is only found in individuals that have used or taken Amitriptyline. E-10-Hydroxydesmethylnortriptyline is a metabolite of Amitriptyline. These are compounds containing a dibenzocycloheptene moiety, which consists of two benzene connected by a cycloheptene ring. |
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Structure | NCC\C=C1/C2=CC=CC=C2CC(O)C2=CC=CC=C12 InChI=1S/C18H19NO/c19-11-5-10-15-14-7-2-1-6-13(14)12-18(20)17-9-4-3-8-16(15)17/h1-4,6-10,18,20H,5,11-12,19H2/b15-10+ |
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Synonyms | Not Available |
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Chemical Formula | C18H19NO |
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Average Molecular Weight | 265.3496 |
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Monoisotopic Molecular Weight | 265.146664235 |
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IUPAC Name | (2E)-2-(3-aminopropylidene)tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol |
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Traditional Name | (2E)-2-(3-aminopropylidene)tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol |
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CAS Registry Number | Not Available |
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SMILES | NCC\C=C1/C2=CC=CC=C2CC(O)C2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C18H19NO/c19-11-5-10-15-14-7-2-1-6-13(14)12-18(20)17-9-4-3-8-16(15)17/h1-4,6-10,18,20H,5,11-12,19H2/b15-10+ |
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InChI Key | PIEVJGJKDMQGSG-XNTDXEJSSA-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
- Secondary alcohol
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Amine
- Alcohol
- 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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E-10-Hydroxydesmethylnortriptyline,1TMS,isomer #1 | C[Si](C)(C)OC1CC2=CC=CC=C2/C(=C\CCN)C2=CC=CC=C21 | 2475.4 | Semi standard non polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,1TMS,isomer #2 | C[Si](C)(C)NCC/C=C1\C2=CC=CC=C2CC(O)C2=CC=CC=C12 | 2650.7 | Semi standard non polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,2TMS,isomer #1 | C[Si](C)(C)NCC/C=C1\C2=CC=CC=C2CC(O[Si](C)(C)C)C2=CC=CC=C12 | 2594.4 | Semi standard non polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,2TMS,isomer #1 | C[Si](C)(C)NCC/C=C1\C2=CC=CC=C2CC(O[Si](C)(C)C)C2=CC=CC=C12 | 2572.1 | Standard non polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,2TMS,isomer #1 | C[Si](C)(C)NCC/C=C1\C2=CC=CC=C2CC(O[Si](C)(C)C)C2=CC=CC=C12 | 3088.2 | Standard polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,2TMS,isomer #2 | C[Si](C)(C)N(CC/C=C1\C2=CC=CC=C2CC(O)C2=CC=CC=C12)[Si](C)(C)C | 2837.2 | Semi standard non polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,2TMS,isomer #2 | C[Si](C)(C)N(CC/C=C1\C2=CC=CC=C2CC(O)C2=CC=CC=C12)[Si](C)(C)C | 2840.9 | Standard non polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,2TMS,isomer #2 | C[Si](C)(C)N(CC/C=C1\C2=CC=CC=C2CC(O)C2=CC=CC=C12)[Si](C)(C)C | 3234.3 | Standard polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,3TMS,isomer #1 | C[Si](C)(C)OC1CC2=CC=CC=C2/C(=C\CCN([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21 | 2756.6 | Semi standard non polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,3TMS,isomer #1 | C[Si](C)(C)OC1CC2=CC=CC=C2/C(=C\CCN([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21 | 2800.3 | Standard non polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,3TMS,isomer #1 | C[Si](C)(C)OC1CC2=CC=CC=C2/C(=C\CCN([Si](C)(C)C)[Si](C)(C)C)C2=CC=CC=C21 | 2984.4 | Standard polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CC2=CC=CC=C2/C(=C\CCN)C2=CC=CC=C21 | 2732.9 | Semi standard non polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NCC/C=C1\C2=CC=CC=C2CC(O)C2=CC=CC=C12 | 2906.8 | Semi standard non polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC/C=C1\C2=CC=CC=C2CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 3018.2 | Semi standard non polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC/C=C1\C2=CC=CC=C2CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 3059.4 | Standard non polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC/C=C1\C2=CC=CC=C2CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 3239.6 | Standard polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CC/C=C1\C2=CC=CC=C2CC(O)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3276.9 | Semi standard non polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CC/C=C1\C2=CC=CC=C2CC(O)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3268.3 | Standard non polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CC/C=C1\C2=CC=CC=C2CC(O)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C | 3316.0 | Standard polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CC2=CC=CC=C2/C(=C\CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21 | 3432.0 | Semi standard non polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CC2=CC=CC=C2/C(=C\CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21 | 3464.1 | Standard non polar | 33892256 | E-10-Hydroxydesmethylnortriptyline,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CC2=CC=CC=C2/C(=C\CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21 | 3156.7 | 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 - E-10-Hydroxydesmethylnortriptyline GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9380000000-7f30b4b3e8709cb182ac | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - E-10-Hydroxydesmethylnortriptyline GC-MS (1 TMS) - 70eV, Positive | splash10-0089-9043000000-bafab0c3999454f81cca | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - E-10-Hydroxydesmethylnortriptyline 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 - E-10-Hydroxydesmethylnortriptyline 10V, Negative-QTOF | splash10-03di-0090000000-726dea79d4f611bf635c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-10-Hydroxydesmethylnortriptyline 20V, Negative-QTOF | splash10-03di-0090000000-8b7a42c41e2e29c52b9c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-10-Hydroxydesmethylnortriptyline 40V, Negative-QTOF | splash10-00kp-4090000000-f5ce19cf845fa393bbf3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-10-Hydroxydesmethylnortriptyline 10V, Negative-QTOF | splash10-03di-0090000000-f88a9abb5979da4e772d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-10-Hydroxydesmethylnortriptyline 20V, Negative-QTOF | splash10-08fr-0190000000-df21930d302d46ec80ba | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-10-Hydroxydesmethylnortriptyline 40V, Negative-QTOF | splash10-014i-1290000000-9f66f0bc1f7554e477e3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-10-Hydroxydesmethylnortriptyline 10V, Positive-QTOF | splash10-00kb-0090000000-0e6ec8b5602840a75321 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-10-Hydroxydesmethylnortriptyline 20V, Positive-QTOF | splash10-000t-1090000000-cd2d0e452aa79e6f3b40 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-10-Hydroxydesmethylnortriptyline 40V, Positive-QTOF | splash10-0a5c-5390000000-506657e81c957c8770db | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-10-Hydroxydesmethylnortriptyline 10V, Positive-QTOF | splash10-014i-0090000000-d7e2674b434ca547f3f9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-10-Hydroxydesmethylnortriptyline 20V, Positive-QTOF | splash10-00lr-0090000000-9fd9be8a426b1ce80dc4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-10-Hydroxydesmethylnortriptyline 40V, Positive-QTOF | splash10-0a4i-1490000000-4b9a8cf7590226dbc569 | 2021-09-22 | Wishart Lab | View Spectrum |
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