Record Information |
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Version | 1.0 |
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Created at | 2021-01-05 22:49:51 UTC |
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Updated at | 2021-07-15 17:14:36 UTC |
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NP-MRD ID | NP0013482 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Chlorocatechelin A |
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Provided By | NPAtlas |
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Description | Chlorocatechelin A 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. Chlorocatechelin A is found in Streptomyces sp. It was first documented in 2014 (PMID: 25408968). Based on a literature review very few articles have been published on Chlorocatechelin A (PMID: 26018853). |
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Structure | [H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C(Cl)C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])\N=C(/N([H])[H])N([H])C(=O)C1=C([H])C([H])=C(Cl)C(O[H])=C1O[H])C(=O)O[H] InChI=1S/C26H30Cl2N6O11/c27-14-7-5-12(18(36)20(14)38)22(40)31-16(24(42)32-17(25(43)44)4-2-10-34(45)11-35)3-1-9-30-26(29)33-23(41)13-6-8-15(28)21(39)19(13)37/h5-8,11,16-17,36-39,45H,1-4,9-10H2,(H,31,40)(H,32,42)(H,43,44)(H3,29,30,33,41)/t16-,17-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C26H30Cl2N6O11 |
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Average Mass | 673.4600 Da |
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Monoisotopic Mass | 672.13496 Da |
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IUPAC Name | (2R)-2-[(2R)-5-[(E)-{amino[(4-chloro-2,3-dihydroxyphenyl)formamido]methylidene}amino]-2-[(4-chloro-2,3-dihydroxyphenyl)formamido]pentanamido]-5-(N-hydroxyformamido)pentanoic acid |
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Traditional Name | (2R)-2-[(2R)-5-[(E)-{amino[(4-chloro-2,3-dihydroxyphenyl)formamido]methylidene}amino]-2-[(4-chloro-2,3-dihydroxyphenyl)formamido]pentanamido]-5-(N-hydroxyformamido)pentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | NC(NC(=O)C1=C(O)C(O)=C(Cl)C=C1)=NCCC[C@@H](NC(=O)C1=C(O)C(O)=C(Cl)C=C1)C(=O)N[C@H](CCCN(O)C=O)C(O)=O |
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InChI Identifier | InChI=1S/C26H30Cl2N6O11/c27-14-7-5-12(18(36)20(14)38)22(40)31-16(24(42)32-17(25(43)44)4-2-10-34(45)11-35)3-1-9-30-26(29)33-23(41)13-6-8-15(28)21(39)19(13)37/h5-8,11,16-17,36-39,45H,1-4,9-10H2,(H,31,40)(H,32,42)(H,43,44)(H3,29,30,33,41)/t16-,17-/m1/s1 |
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InChI Key | RNSXINHQKGRUDO-IAGOWNOFSA-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 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
- Hippuric acid or derivatives
- Alpha-amino acid amide
- N-substituted-alpha-amino acid
- Alpha-amino acid or derivatives
- Salicylamide
- Salicylic acid or derivatives
- 4-halobenzoic acid or derivatives
- Halobenzoic acid or derivatives
- 3-chlorocatechol
- Benzamide
- Benzoic acid or derivatives
- Chlorocatechol
- Benzoyl
- 2-chlorophenol
- 3-halophenol
- 2-halophenol
- Catechol
- 3-chlorophenol
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Halobenzene
- Chlorobenzene
- Aryl chloride
- Aryl halide
- Fatty acyl
- Monocyclic benzene moiety
- Benzenoid
- Fatty amide
- N-acyl-amine
- Vinylogous acid
- Secondary carboxylic acid amide
- Guanidine
- Hydroxamic acid
- Carboxamide group
- Monocarboxylic acid or derivatives
- Carboximidamide
- Propargyl-type 1,3-dipolar organic compound
- Carboxylic acid
- Organic 1,3-dipolar compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic nitrogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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