Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-13 11:57:10 UTC |
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Update Date | 2022-03-07 02:57:15 UTC |
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HMDB ID | HMDB0042058 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Velnacrine |
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Description | Velnacrine, also known as 1-hydroxytacrine or 9-ATHCO, belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring. Based on a literature review very few articles have been published on Velnacrine. |
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Structure | OC1CCCC2=C1C(=N)C1=CC=CC=C1N2 InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15) |
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Synonyms | Value | Source |
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Velnacrine maleate | HMDB | 1,2,3,4-Tetrahydro-9-aminoacridine-1-ol | HMDB | 1-Hydroxytacrine | HMDB | 1,2,3,4-Tetrahydro-9-aminoacridin-1-ol maleate | HMDB | 9-ATHCO | HMDB | 9-Amino-1,2,3,4-tetrahydroacridin-1-ol | HMDB | Velnacrine | MeSH |
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Chemical Formula | C13H14N2O |
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Average Molecular Weight | 214.2631 |
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Monoisotopic Molecular Weight | 214.11061308 |
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IUPAC Name | 9-imino-1,2,3,4,9,10-hexahydroacridin-1-ol |
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Traditional Name | 9-imino-2,3,4,10-tetrahydro-1H-acridin-1-ol |
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CAS Registry Number | 124027-47-0 |
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SMILES | OC1CCCC2=C1C(=N)C1=CC=CC=C1N2 |
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InChI Identifier | InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15) |
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InChI Key | HLVVITIHAZBPKB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Benzoquinolines |
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Direct Parent | Acridines |
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Alternative Parents | |
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Substituents | - Acridine
- Aminoquinoline
- 4-aminoquinoline
- Aminopyridine
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Secondary alcohol
- Azacycle
- Alcohol
- Organic nitrogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Hydrocarbon derivative
- 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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Velnacrine,1TMS,isomer #1 | C[Si](C)(C)OC1CCCC2=C1C(=N)C1=CC=CC=C1[NH]2 | 2297.3 | Semi standard non polar | 33892256 | Velnacrine,1TMS,isomer #1 | C[Si](C)(C)OC1CCCC2=C1C(=N)C1=CC=CC=C1[NH]2 | 2297.3 | Semi standard non polar | 33892256 | Velnacrine,1TMS,isomer #2 | C[Si](C)(C)N=C1C2=C(CCCC2O)[NH]C2=CC=CC=C12 | 2374.2 | Semi standard non polar | 33892256 | Velnacrine,1TMS,isomer #2 | C[Si](C)(C)N=C1C2=C(CCCC2O)[NH]C2=CC=CC=C12 | 2374.2 | Semi standard non polar | 33892256 | Velnacrine,1TMS,isomer #3 | C[Si](C)(C)N1C2=C(C(=N)C3=CC=CC=C31)C(O)CCC2 | 2412.7 | Semi standard non polar | 33892256 | Velnacrine,1TMS,isomer #3 | C[Si](C)(C)N1C2=C(C(=N)C3=CC=CC=C31)C(O)CCC2 | 2412.7 | Semi standard non polar | 33892256 | Velnacrine,2TMS,isomer #1 | C[Si](C)(C)OC1CCCC2=C1C(=N)C1=CC=CC=C1N2[Si](C)(C)C | 2362.8 | Semi standard non polar | 33892256 | Velnacrine,2TMS,isomer #1 | C[Si](C)(C)OC1CCCC2=C1C(=N)C1=CC=CC=C1N2[Si](C)(C)C | 2390.4 | Standard non polar | 33892256 | Velnacrine,2TMS,isomer #2 | C[Si](C)(C)N=C1C2=C(CCCC2O[Si](C)(C)C)[NH]C2=CC=CC=C12 | 2302.5 | Semi standard non polar | 33892256 | Velnacrine,2TMS,isomer #2 | C[Si](C)(C)N=C1C2=C(CCCC2O[Si](C)(C)C)[NH]C2=CC=CC=C12 | 2217.3 | Standard non polar | 33892256 | Velnacrine,2TMS,isomer #3 | C[Si](C)(C)N=C1C2=C(CCCC2O)N([Si](C)(C)C)C2=CC=CC=C12 | 2426.4 | Semi standard non polar | 33892256 | Velnacrine,2TMS,isomer #3 | C[Si](C)(C)N=C1C2=C(CCCC2O)N([Si](C)(C)C)C2=CC=CC=C12 | 2242.8 | Standard non polar | 33892256 | Velnacrine,3TMS,isomer #1 | C[Si](C)(C)N=C1C2=C(CCCC2O[Si](C)(C)C)N([Si](C)(C)C)C2=CC=CC=C12 | 2355.6 | Semi standard non polar | 33892256 | Velnacrine,3TMS,isomer #1 | C[Si](C)(C)N=C1C2=C(CCCC2O[Si](C)(C)C)N([Si](C)(C)C)C2=CC=CC=C12 | 2323.4 | Standard non polar | 33892256 | Velnacrine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CCCC2=C1C(=N)C1=CC=CC=C1[NH]2 | 2569.2 | Semi standard non polar | 33892256 | Velnacrine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CCCC2=C1C(=N)C1=CC=CC=C1[NH]2 | 2569.2 | Semi standard non polar | 33892256 | Velnacrine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N=C1C2=C(CCCC2O)[NH]C2=CC=CC=C12 | 2599.6 | Semi standard non polar | 33892256 | Velnacrine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N=C1C2=C(CCCC2O)[NH]C2=CC=CC=C12 | 2599.6 | Semi standard non polar | 33892256 | Velnacrine,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C2=C(C(=N)C3=CC=CC=C31)C(O)CCC2 | 2612.5 | Semi standard non polar | 33892256 | Velnacrine,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1C2=C(C(=N)C3=CC=CC=C31)C(O)CCC2 | 2612.5 | Semi standard non polar | 33892256 | Velnacrine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CCCC2=C1C(=N)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C | 2721.9 | Semi standard non polar | 33892256 | Velnacrine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1CCCC2=C1C(=N)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C | 2859.9 | Standard non polar | 33892256 | Velnacrine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N=C1C2=C(CCCC2O[Si](C)(C)C(C)(C)C)[NH]C2=CC=CC=C12 | 2717.8 | Semi standard non polar | 33892256 | Velnacrine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N=C1C2=C(CCCC2O[Si](C)(C)C(C)(C)C)[NH]C2=CC=CC=C12 | 2650.2 | Standard non polar | 33892256 | Velnacrine,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N=C1C2=C(CCCC2O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2785.3 | Semi standard non polar | 33892256 | Velnacrine,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N=C1C2=C(CCCC2O)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2644.5 | Standard non polar | 33892256 | Velnacrine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1C2=C(CCCC2O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2888.6 | Semi standard non polar | 33892256 | Velnacrine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1C2=C(CCCC2O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2887.7 | Standard non 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 - Velnacrine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-0900000000-007e82dad188a69323bc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Velnacrine GC-MS (1 TMS) - 70eV, Positive | splash10-00di-8490000000-eccc38bc318727532d44 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Velnacrine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Velnacrine 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 - Velnacrine 10V, Positive-QTOF | splash10-0002-0930000000-4a8149800ce026c3b623 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Velnacrine 20V, Positive-QTOF | splash10-0002-0910000000-e8efd7a0d02825ff9580 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Velnacrine 40V, Positive-QTOF | splash10-0537-5900000000-7e2ef4ccefc1decea064 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Velnacrine 10V, Negative-QTOF | splash10-03dj-0590000000-e0f105b4dee876c860fa | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Velnacrine 20V, Negative-QTOF | splash10-03dj-0690000000-b10c21efc96f9440b36f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Velnacrine 40V, Negative-QTOF | splash10-00lf-0900000000-9399e192046a227531ad | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Velnacrine 10V, Positive-QTOF | splash10-014i-0090000000-011b2ae80d93d1a6c938 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Velnacrine 20V, Positive-QTOF | splash10-014j-0690000000-c23284675f6f2cfb5440 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Velnacrine 40V, Positive-QTOF | splash10-052b-0900000000-cfb4d0b4069dd7a865fb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Velnacrine 10V, Negative-QTOF | splash10-03di-0090000000-f58ebef816fc4a8a6e35 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Velnacrine 20V, Negative-QTOF | splash10-01ot-0950000000-c53679f8123f884bfb47 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Velnacrine 40V, Negative-QTOF | splash10-00l6-0900000000-29e14f7a70fa42796a6a | 2021-09-22 | Wishart Lab | View Spectrum |
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