Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 21:33:05 UTC |
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Updated at | 2022-09-02 21:33:05 UTC |
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NP-MRD ID | NP0163017 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}[5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid |
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Description | Polyoxin N belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. {[2-amino-1,3,4-trihydroxy-5-(c-hydroxycarbonimidoyloxy)pentylidene]amino}[5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid is found in Streptomyces aureochromogenes and Streptomyces piomogenus. Polyoxin N is a very strong basic compound (based on its pKa). |
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Structure | NC(C(O)C(O)COC(N)=O)C(=O)NC(C1OC(C(O)C1O)N1C=C(NC1=O)C=O)C(O)=O InChI=1S/C16H23N5O12/c17-6(8(24)5(23)3-32-15(18)30)12(27)20-7(14(28)29)11-9(25)10(26)13(33-11)21-1-4(2-22)19-16(21)31/h1-2,5-11,13,23-26H,3,17H2,(H2,18,30)(H,19,31)(H,20,27)(H,28,29) |
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Synonyms | Not Available |
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Chemical Formula | C16H23N5O12 |
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Average Mass | 477.3830 Da |
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Monoisotopic Mass | 477.13432 Da |
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IUPAC Name | 2-[2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanamido]-2-[5-(4-formyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid |
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Traditional Name | [2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanamido][5-(4-formyl-2-oxo-3H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | NC(C(O)C(O)COC(N)=O)C(=O)NC(C1OC(C(O)C1O)N1C=C(NC1=O)C=O)C(O)=O |
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InChI Identifier | InChI=1S/C16H23N5O12/c17-6(8(24)5(23)3-32-15(18)30)12(27)20-7(14(28)29)11-9(25)10(26)13(33-11)21-1-4(2-22)19-16(21)31/h1-2,5-11,13,23-26H,3,17H2,(H2,18,30)(H,19,31)(H,20,27)(H,28,29) |
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InChI Key | OSWKWKBETDCHCA-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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
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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 | Dipeptides |
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Alternative Parents | |
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Substituents | - Alpha-dipeptide
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Glycosyl compound
- N-glycosyl compound
- Alpha-amino acid or derivatives
- Imidazolyl carboxylic acid derivative
- Imidazole-4-carbonyl group
- Aryl-aldehyde
- Fatty amide
- N-acyl-amine
- Fatty acyl
- N-substituted imidazole
- 1,3-aminoalcohol
- Azole
- Imidazole
- Heteroaromatic compound
- Vinylogous amide
- Tetrahydrofuran
- Carbamic acid ester
- Amino acid or derivatives
- Carbonic acid derivative
- Urea
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Amino acid
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organonitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Aldehyde
- Organopnictogen compound
- Carbonyl group
- Alcohol
- Organooxygen compound
- Primary amine
- Organic nitrogen compound
- Primary aliphatic amine
- Amine
- Organic oxygen compound
- 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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