Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 03:11:45 UTC |
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Updated at | 2022-09-04 03:11:45 UTC |
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NP-MRD ID | NP0187130 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s)-2-{[(2s)-2-{[(2s,3s,4s)-2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[(2r,3s,4r,5r)-5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene]amino}pentanedioic acid |
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Description | Nikkomycin I belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (2s)-2-{[(2s)-2-{[(2s,3s,4s)-2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutylidene]amino}-2-[(2r,3s,4r,5r)-5-(4-formyl-2-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxyethylidene]amino}pentanedioic acid is found in Streptomyces tendae. Based on a literature review very few articles have been published on Nikkomycin I. |
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Structure | C[C@@H]([C@H](N)C(O)=N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C=O)N=C1O)C(O)=N[C@@H](CCC(O)=O)C(O)=O)[C@H](O)C1=CC=C(O)C=N1 InChI=1S/C25H32N6O13/c1-9(17(36)12-3-2-11(33)6-27-12)15(26)21(39)30-16(22(40)29-13(24(41)42)4-5-14(34)35)20-18(37)19(38)23(44-20)31-7-10(8-32)28-25(31)43/h2-3,6-9,13,15-20,23,33,36-38H,4-5,26H2,1H3,(H,28,43)(H,29,40)(H,30,39)(H,34,35)(H,41,42)/t9-,13-,15-,16-,17-,18-,19+,20+,23+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H32N6O13 |
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Average Mass | 624.5600 Da |
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Monoisotopic Mass | 624.20274 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]([C@H](N)C(O)=N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C=O)N=C1O)C(O)=N[C@@H](CCC(O)=O)C(O)=O)[C@H](O)C1=CC=C(O)C=N1 |
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InChI Identifier | InChI=1S/C25H32N6O13/c1-9(17(36)12-3-2-11(33)6-27-12)15(26)21(39)30-16(22(40)29-13(24(41)42)4-5-14(34)35)20-18(37)19(38)23(44-20)31-7-10(8-32)28-25(31)43/h2-3,6-9,13,15-20,23,33,36-38H,4-5,26H2,1H3,(H,28,43)(H,29,40)(H,30,39)(H,34,35)(H,41,42)/t9-,13-,15-,16-,17-,18-,19+,20+,23+/m0/s1 |
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InChI Key | LCKTVQPHDUFHML-LXZPMYIBSA-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
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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 | Oligopeptides |
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Alternative Parents | |
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Substituents | - Alpha-oligopeptide
- Glutamic acid or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-l-alpha-amino acid
- N-acyl-alpha-amino acid
- Alpha-amino acid amide
- N-glycosyl compound
- Glycosyl compound
- Alpha-amino acid or derivatives
- N-substituted-alpha-amino acid
- Imidazolyl carboxylic acid derivative
- Hydroxypyridine
- Imidazole-4-carbonyl group
- Aralkylamine
- Aryl-aldehyde
- N-acyl-amine
- Dicarboxylic acid or derivatives
- Fatty amide
- Pyridine
- N-substituted imidazole
- Fatty acyl
- 1,3-aminoalcohol
- Imidazole
- Heteroaromatic compound
- Azole
- Vinylogous amide
- Oxolane
- Carboxamide group
- Amino acid
- Amino acid or derivatives
- Urea
- Secondary carboxylic acid amide
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid
- Aromatic alcohol
- Organic oxygen compound
- Aldehyde
- Alcohol
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Amine
- Organic oxide
- Organopnictogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- 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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