Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 14:18:33 UTC |
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Update Date | 2021-09-26 23:09:08 UTC |
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HMDB ID | HMDB0254835 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Molinate |
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Description | Molinate, also known as molinic acid, belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. Based on a literature review a significant number of articles have been published on Molinate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Molinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Molinate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | O=C1N(NC=C1N1C=CN=N1)C1=CC(=NC=N1)N1CCOCC1 InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2 |
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Synonyms | Value | Source |
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Molinic acid | Generator | 2-(6-(Morpholin-4-yl)pyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1,2-dihydro-3H-pyrazol-3-one | MeSH |
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Chemical Formula | C13H14N8O2 |
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Average Molecular Weight | 314.309 |
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Monoisotopic Molecular Weight | 314.123971723 |
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IUPAC Name | 2-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1H-1,2,3-triazol-1-yl)-2,3-dihydro-1H-pyrazol-3-one |
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Traditional Name | 2-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1,2,3-triazol-1-yl)-1H-pyrazol-3-one |
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CAS Registry Number | Not Available |
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SMILES | O=C1N(NC=C1N1C=CN=N1)C1=CC(=NC=N1)N1CCOCC1 |
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InChI Identifier | InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2 |
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InChI Key | IJMBOKOTALXLKS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Amines |
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Direct Parent | Dialkylarylamines |
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Alternative Parents | |
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Substituents | - Dialkylarylamine
- Aminopyrimidine
- Morpholine
- Oxazinane
- Pyrazolinone
- Pyrimidine
- Imidolactam
- Vinylogous amide
- 1,2,3-triazole
- Azole
- Pyrazole
- Heteroaromatic compound
- Lactam
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Azacycle
- Oxacycle
- Organooxygen compound
- Organic oxygen compound
- 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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Not Available | 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 163.069 | 30932474 | DeepCCS | [M-H]- | 160.673 | 30932474 | DeepCCS | [M-2H]- | 193.855 | 30932474 | DeepCCS | [M+Na]+ | 169.115 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Molinate,1TMS,isomer #1 | C[Si](C)(C)N1C=C(N2C=CN=N2)C(=O)N1C1=CC(N2CCOCC2)=NC=N1 | 3068.7 | Semi standard non polar | 33892256 | Molinate,1TMS,isomer #1 | C[Si](C)(C)N1C=C(N2C=CN=N2)C(=O)N1C1=CC(N2CCOCC2)=NC=N1 | 3192.0 | Standard non polar | 33892256 | Molinate,1TMS,isomer #1 | C[Si](C)(C)N1C=C(N2C=CN=N2)C(=O)N1C1=CC(N2CCOCC2)=NC=N1 | 4676.0 | Standard polar | 33892256 | Molinate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=C(N2C=CN=N2)C(=O)N1C1=CC(N2CCOCC2)=NC=N1 | 3271.7 | Semi standard non polar | 33892256 | Molinate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=C(N2C=CN=N2)C(=O)N1C1=CC(N2CCOCC2)=NC=N1 | 3385.7 | Standard non polar | 33892256 | Molinate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=C(N2C=CN=N2)C(=O)N1C1=CC(N2CCOCC2)=NC=N1 | 4690.6 | 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 - Molinate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ec-2290000000-576e23f2a68dd8a8fb78 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Molinate 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 - Molinate 10V, Positive-QTOF | splash10-014i-0009000000-edd2c027b4ef54f0c9c3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Molinate 20V, Positive-QTOF | splash10-014i-0049000000-4240baf5c554af0f6f09 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Molinate 40V, Positive-QTOF | splash10-0bti-0950000000-c353385fa68b26da15fe | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Molinate 10V, Negative-QTOF | splash10-03di-0009000000-47e1978878b36e0e93cf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Molinate 20V, Negative-QTOF | splash10-03e9-2296000000-c337e17f26d06ede8c49 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Molinate 40V, Negative-QTOF | splash10-01b9-6960000000-368402622261ce3b6115 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
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