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 19:04:03 UTC |
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Update Date | 2023-02-21 17:30:15 UTC |
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HMDB ID | HMDB0060860 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | OR-1855 |
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Description | OR-1855, also known as levosimendan or simadax, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. OR-1855 is a metabolite of levosimendan. OR-1855 is a very strong basic compound (based on its pKa). OR-1855 is a calcium sensitiser used in the management of acutely decompensated congestive heart failure. It is marketed under the trade name Simdax. |
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Structure | C[C@@H]1CC(=O)NN=C1C1=CC=C(N)C=C1 InChI=1S/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)/t7-/m1/s1 |
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Synonyms | Value | Source |
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Levosimendan | HMDB | Simadax | HMDB | Dextrosimendan | HMDB | ((4-(1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazono)propanedinitrile | HMDB | Simendan | HMDB |
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Chemical Formula | C11H13N3O |
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Average Molecular Weight | 203.2404 |
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Monoisotopic Molecular Weight | 203.105862053 |
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IUPAC Name | (5R)-6-(4-aminophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one |
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Traditional Name | (5R)-6-(4-aminophenyl)-5-methyl-4,5-dihydro-2H-pyridazin-3-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1CC(=O)NN=C1C1=CC=C(N)C=C1 |
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InChI Identifier | InChI=1S/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)/t7-/m1/s1 |
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InChI Key | GDMRFHZLKNYRRO-SSDOTTSWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Aniline and substituted anilines |
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Direct Parent | Aniline and substituted anilines |
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Alternative Parents | |
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Substituents | - Aniline or substituted anilines
- Pyridazinone
- Pyridazine
- Amino acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Amine
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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OR-1855,1TMS,isomer #1 | C[C@@H]1CC(=O)NN=C1C1=CC=C(N[Si](C)(C)C)C=C1 | 2345.8 | Semi standard non polar | 33892256 | OR-1855,1TMS,isomer #1 | C[C@@H]1CC(=O)NN=C1C1=CC=C(N[Si](C)(C)C)C=C1 | 2496.5 | Standard non polar | 33892256 | OR-1855,1TMS,isomer #1 | C[C@@H]1CC(=O)NN=C1C1=CC=C(N[Si](C)(C)C)C=C1 | 3711.4 | Standard polar | 33892256 | OR-1855,1TMS,isomer #2 | C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N)C=C1 | 2164.6 | Semi standard non polar | 33892256 | OR-1855,1TMS,isomer #2 | C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N)C=C1 | 2279.8 | Standard non polar | 33892256 | OR-1855,1TMS,isomer #2 | C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N)C=C1 | 3467.6 | Standard polar | 33892256 | OR-1855,2TMS,isomer #1 | C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N[Si](C)(C)C)C=C1 | 2276.6 | Semi standard non polar | 33892256 | OR-1855,2TMS,isomer #1 | C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N[Si](C)(C)C)C=C1 | 2447.6 | Standard non polar | 33892256 | OR-1855,2TMS,isomer #1 | C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N[Si](C)(C)C)C=C1 | 3425.2 | Standard polar | 33892256 | OR-1855,2TMS,isomer #2 | C[C@@H]1CC(=O)NN=C1C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 2337.6 | Semi standard non polar | 33892256 | OR-1855,2TMS,isomer #2 | C[C@@H]1CC(=O)NN=C1C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 2482.2 | Standard non polar | 33892256 | OR-1855,2TMS,isomer #2 | C[C@@H]1CC(=O)NN=C1C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 3641.3 | Standard polar | 33892256 | OR-1855,3TMS,isomer #1 | C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 2214.5 | Semi standard non polar | 33892256 | OR-1855,3TMS,isomer #1 | C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 2487.6 | Standard non polar | 33892256 | OR-1855,3TMS,isomer #1 | C[C@@H]1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 3282.7 | Standard polar | 33892256 | OR-1855,1TBDMS,isomer #1 | C[C@@H]1CC(=O)NN=C1C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1 | 2519.0 | Semi standard non polar | 33892256 | OR-1855,1TBDMS,isomer #1 | C[C@@H]1CC(=O)NN=C1C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1 | 2720.2 | Standard non polar | 33892256 | OR-1855,1TBDMS,isomer #1 | C[C@@H]1CC(=O)NN=C1C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1 | 3797.8 | Standard polar | 33892256 | OR-1855,1TBDMS,isomer #2 | C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N)C=C1 | 2395.6 | Semi standard non polar | 33892256 | OR-1855,1TBDMS,isomer #2 | C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N)C=C1 | 2500.5 | Standard non polar | 33892256 | OR-1855,1TBDMS,isomer #2 | C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N)C=C1 | 3549.0 | Standard polar | 33892256 | OR-1855,2TBDMS,isomer #1 | C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1 | 2724.2 | Semi standard non polar | 33892256 | OR-1855,2TBDMS,isomer #1 | C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1 | 2875.7 | Standard non polar | 33892256 | OR-1855,2TBDMS,isomer #1 | C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1 | 3444.5 | Standard polar | 33892256 | OR-1855,2TBDMS,isomer #2 | C[C@@H]1CC(=O)NN=C1C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 2723.7 | Semi standard non polar | 33892256 | OR-1855,2TBDMS,isomer #2 | C[C@@H]1CC(=O)NN=C1C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 2921.6 | Standard non polar | 33892256 | OR-1855,2TBDMS,isomer #2 | C[C@@H]1CC(=O)NN=C1C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3682.0 | Standard polar | 33892256 | OR-1855,3TBDMS,isomer #1 | C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 2882.0 | Semi standard non polar | 33892256 | OR-1855,3TBDMS,isomer #1 | C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3118.7 | Standard non polar | 33892256 | OR-1855,3TBDMS,isomer #1 | C[C@@H]1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 3357.5 | 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 - OR-1855 GC-MS (Non-derivatized) - 70eV, Positive | splash10-001j-1900000000-cbf8f6c21b8ef02866fc | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - OR-1855 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 - OR-1855 10V, Positive-QTOF | splash10-0udr-0980000000-15125578dd25cf6f8384 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - OR-1855 20V, Positive-QTOF | splash10-0f79-0930000000-3d546fc93ad4a3f8c2cf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - OR-1855 40V, Positive-QTOF | splash10-0udl-6900000000-a52196deb65d3440e4d4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - OR-1855 10V, Negative-QTOF | splash10-0udi-1290000000-d60ae1506582dccdff12 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - OR-1855 20V, Negative-QTOF | splash10-0006-9800000000-7ad082318fbf1e097cdb | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - OR-1855 40V, Negative-QTOF | splash10-0006-8900000000-a70dbcb2ba444bc2c289 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - OR-1855 10V, Positive-QTOF | splash10-0udi-0090000000-06478ae430e4aa33dcdd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - OR-1855 20V, Positive-QTOF | splash10-0udi-0790000000-e51db331699fbca73c1d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - OR-1855 40V, Positive-QTOF | splash10-0ued-0900000000-b981b2806892e8cd50f6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - OR-1855 10V, Negative-QTOF | splash10-0udi-0090000000-d75b674d338b1244911a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - OR-1855 20V, Negative-QTOF | splash10-0udi-1490000000-2cca8d49ad084299f262 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - OR-1855 40V, Negative-QTOF | splash10-001l-2900000000-f42259860e9ca44e4cf5 | 2021-10-12 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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