| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 10:35:34 UTC |
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| Updated at | 2022-09-05 10:35:34 UTC |
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| NP-MRD ID | NP0212054 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-[5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-hydroxypyridine-2-carboxylic acid |
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| Description | 3-[5-Carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-hydroxypyridine-2-carboxylic acid belongs to the class of organic compounds known as kainoids. These are non-proteigenous amino acids with a structure characterized by the presence of a pyrrolidine ring bearing two dicarboxylic acid groups. 3-[5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-hydroxypyridine-2-carboxylic acid is found in Clitocybe acromelalga. 3-[5-Carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-hydroxypyridine-2-carboxylic acid is a very strong basic compound (based on its pKa). |
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| Structure | OC(=O)CC1C(NCC1C1=C(NC(=O)C=C1)C(O)=O)C(O)=O InChI=1S/C13H14N2O7/c16-8-2-1-5(11(15-8)13(21)22)7-4-14-10(12(19)20)6(7)3-9(17)18/h1-2,6-7,10,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22) |
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| Synonyms | | Value | Source |
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| 3-[5-Carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-hydroxypyridine-2-carboxylate | Generator |
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| Chemical Formula | C13H14N2O7 |
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| Average Mass | 310.2620 Da |
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| Monoisotopic Mass | 310.08010 Da |
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| IUPAC Name | 3-[5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-2-carboxylic acid |
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| Traditional Name | 3-[5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1H-pyridine-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | OC(=O)CC1C(NCC1C1=C(NC(=O)C=C1)C(O)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C13H14N2O7/c16-8-2-1-5(11(15-8)13(21)22)7-4-14-10(12(19)20)6(7)3-9(17)18/h1-2,6-7,10,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22) |
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| InChI Key | YQDHGMPCSWNBFG-UHFFFAOYSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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 kainoids. These are non-proteigenous amino acids with a structure characterized by the presence of a pyrrolidine ring bearing two dicarboxylic acid groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Kainoids |
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| Alternative Parents | |
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| Substituents | - Kainoid skeleton
- Proline or derivatives
- Pyrrolidinylpyridine
- Alpha-amino acid
- Alpha-amino acid or derivatives
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Pyrrolidine carboxylic acid
- Pyrrolidine carboxylic acid or derivatives
- Hydroxypyridine
- Aralkylamine
- Dicarboxylic acid or derivatives
- Pyridine
- Pyrrolidine
- Heteroaromatic compound
- Amino acid
- Azacycle
- Secondary amine
- Organoheterocyclic compound
- Carboxylic acid
- Secondary aliphatic amine
- Organic oxygen compound
- Organic oxide
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Amine
- 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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| 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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