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 19:00:30 UTC |
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Update Date | 2019-07-23 07:15:07 UTC |
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HMDB ID | HMDB0060803 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 8-Hydroxydesmethylclomipramine |
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Description | (2S,3S,4S,5R,6S)-6-({14-chloro-2-[3-(dimethylamino)propyl]-6-hydroxy-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom) (2S,3S,4S,5R,6S)-6-({14-chloro-2-[3-(dimethylamino)propyl]-6-hydroxy-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a very strong basic compound (based on its pKa). |
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Structure | CNCCCN1C2=CC=C(O)C=C2CCC2=CC=C(Cl)C=C12 InChI=1S/C18H21ClN2O/c1-20-9-2-10-21-17-8-7-16(22)11-14(17)4-3-13-5-6-15(19)12-18(13)21/h5-8,11-12,20,22H,2-4,9-10H2,1H3 |
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Synonyms | Value | Source |
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(2S,3S,4S,5R,6S)-6-({14-chloro-2-[3-(dimethylamino)propyl]-6-hydroxy-2-azatricyclo[9.4.0.0,]pentadeca-1(11),3(8),4,6,12,14-hexaen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate | Generator |
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Chemical Formula | C18H21ClN2O |
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Average Molecular Weight | 316.825 |
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Monoisotopic Molecular Weight | 316.134241011 |
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IUPAC Name | 14-chloro-2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-6-ol |
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Traditional Name | 14-chloro-2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-6-ol |
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CAS Registry Number | Not Available |
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SMILES | CNCCCN1C2=CC=C(O)C=C2CCC2=CC=C(Cl)C=C12 |
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InChI Identifier | InChI=1S/C18H21ClN2O/c1-20-9-2-10-21-17-8-7-16(22)11-14(17)4-3-13-5-6-15(19)12-18(13)21/h5-8,11-12,20,22H,2-4,9-10H2,1H3 |
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InChI Key | MRLCQGACIDFFSH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzazepines |
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Sub Class | Not Available |
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Direct Parent | Benzazepines |
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Alternative Parents | |
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Substituents | - Benzazepine
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- Azepine
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Benzenoid
- Tertiary amine
- Secondary aliphatic amine
- Secondary amine
- Vinyl chloride
- Vinyl halide
- Azacycle
- Chloroalkene
- Haloalkene
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxygen compound
- Amine
- Organohalogen compound
- Organochloride
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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8-Hydroxydesmethylclomipramine,1TMS,isomer #1 | CNCCCN1C2=CC=C(O[Si](C)(C)C)C=C2CCC2=CC=C(Cl)C=C21 | 2701.9 | Semi standard non polar | 33892256 | 8-Hydroxydesmethylclomipramine,1TMS,isomer #2 | CN(CCCN1C2=CC=C(O)C=C2CCC2=CC=C(Cl)C=C21)[Si](C)(C)C | 2948.4 | Semi standard non polar | 33892256 | 8-Hydroxydesmethylclomipramine,2TMS,isomer #1 | CN(CCCN1C2=CC=C(O[Si](C)(C)C)C=C2CCC2=CC=C(Cl)C=C21)[Si](C)(C)C | 2852.7 | Semi standard non polar | 33892256 | 8-Hydroxydesmethylclomipramine,2TMS,isomer #1 | CN(CCCN1C2=CC=C(O[Si](C)(C)C)C=C2CCC2=CC=C(Cl)C=C21)[Si](C)(C)C | 2979.8 | Standard non polar | 33892256 | 8-Hydroxydesmethylclomipramine,2TMS,isomer #1 | CN(CCCN1C2=CC=C(O[Si](C)(C)C)C=C2CCC2=CC=C(Cl)C=C21)[Si](C)(C)C | 3316.7 | Standard polar | 33892256 | 8-Hydroxydesmethylclomipramine,1TBDMS,isomer #1 | CNCCCN1C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(Cl)C=C21 | 2905.6 | Semi standard non polar | 33892256 | 8-Hydroxydesmethylclomipramine,1TBDMS,isomer #2 | CN(CCCN1C2=CC=C(O)C=C2CCC2=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C | 3154.4 | Semi standard non polar | 33892256 | 8-Hydroxydesmethylclomipramine,2TBDMS,isomer #1 | CN(CCCN1C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C | 3279.9 | Semi standard non polar | 33892256 | 8-Hydroxydesmethylclomipramine,2TBDMS,isomer #1 | CN(CCCN1C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C | 3491.0 | Standard non polar | 33892256 | 8-Hydroxydesmethylclomipramine,2TBDMS,isomer #1 | CN(CCCN1C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2CCC2=CC=C(Cl)C=C21)[Si](C)(C)C(C)(C)C | 3488.6 | 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 - 8-Hydroxydesmethylclomipramine GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-7090000000-4b1a3d56016fa5618f9b | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxydesmethylclomipramine GC-MS (1 TMS) - 70eV, Positive | splash10-006x-9006000000-173771675d64f59fa4a7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxydesmethylclomipramine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxydesmethylclomipramine 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 - 8-Hydroxydesmethylclomipramine 10V, Positive-QTOF | splash10-014r-1049000000-f70a869828ef28c08a15 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxydesmethylclomipramine 20V, Positive-QTOF | splash10-00rl-6093000000-41eb3f645b893ebed626 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxydesmethylclomipramine 40V, Positive-QTOF | splash10-0006-9150000000-7e44a16a91368607b848 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxydesmethylclomipramine 10V, Negative-QTOF | splash10-014i-0009000000-1f984de31886b39a29fd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxydesmethylclomipramine 20V, Negative-QTOF | splash10-014l-1079000000-f55bbf2457fa321e4281 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxydesmethylclomipramine 40V, Negative-QTOF | splash10-05mo-2090000000-e8a8147accd3df890ae5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxydesmethylclomipramine 10V, Positive-QTOF | splash10-00di-9003000000-34df45c4708af600dea7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxydesmethylclomipramine 20V, Positive-QTOF | splash10-00dl-9010000000-2d144cfd68b2b1271fd7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxydesmethylclomipramine 40V, Positive-QTOF | splash10-0596-9010000000-05b3a9ffb8e7186c3580 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxydesmethylclomipramine 10V, Negative-QTOF | splash10-014i-0049000000-ba57917986af04137004 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxydesmethylclomipramine 20V, Negative-QTOF | splash10-014l-1097000000-c33567b6ece7e293b353 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxydesmethylclomipramine 40V, Negative-QTOF | splash10-000x-6090000000-d25fa0f33efdafe1023c | 2021-10-12 | Wishart Lab | View Spectrum |
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