| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-06 01:06:42 UTC |
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| Updated at | 2021-07-15 17:21:33 UTC |
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| NP-MRD ID | NP0016016 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Monascustin |
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| Provided By | NPAtlas |
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| Description | Monascustin belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. Monascustin is found in Monascus purpureus. Monascustin was first documented in 2017 (PMID: 28026946). Based on a literature review very few articles have been published on Monascustin. |
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| Structure | [H]O[C@@]1(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]1(C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C10H18N2O3/c1-6(2)4-10(8(11)14)9(3,15)5-7(13)12-10/h6,15H,4-5H2,1-3H3,(H2,11,14)(H,12,13)/t9-,10-/m0/s1 |
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| Synonyms | | Value | Source |
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| (2R,3S)-3,5-Dihydroxy-3-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-pyrrole-2-carboximidate | Generator |
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| Chemical Formula | C10H18N2O3 |
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| Average Mass | 214.2650 Da |
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| Monoisotopic Mass | 214.13174 Da |
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| IUPAC Name | (2R,3S)-3-hydroxy-3-methyl-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide |
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| Traditional Name | (2R,3S)-3-hydroxy-3-methyl-2-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)C[C@]1(NC(=O)C[C@]1(C)O)C(N)=O |
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| InChI Identifier | InChI=1S/C10H18N2O3/c1-6(2)4-10(8(11)14)9(3,15)5-7(13)12-10/h6,15H,4-5H2,1-3H3,(H2,11,14)(H,12,13)/t9-,10-/m0/s1 |
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| InChI Key | SNBONYSNCLHAOU-UWVGGRQHSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyrrolines |
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| Sub Class | Not Available |
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| Direct Parent | Pyrrolines |
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| Alternative Parents | |
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| Substituents | - Cyclic carboximidic acid
- Tertiary alcohol
- Pyrroline
- Lactim
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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