Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 01:31:36 UTC |
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Updated at | 2021-07-15 16:47:58 UTC |
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NP-MRD ID | NP0004003 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Pyloricidin C |
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Provided By | NPAtlas |
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Description | (3R)-3-{[(2R,3S,4S,5R)-5-{[(2S)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Pyloricidin C is found in Bacillus. It was first documented in 2001 (PMID: 11827035). Based on a literature review very few articles have been published on (3R)-3-{[(2R,3S,4S,5R)-5-{[(2S)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid. |
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Structure | [H]OC(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C1=C([H])C([H])=C([H])C([H])=C1[H] InChI=1S/C21H33N3O8/c1-11(2)8-13(22)20(31)24-15(10-25)17(28)18(29)19(30)21(32)23-14(9-16(26)27)12-6-4-3-5-7-12/h3-7,11,13-15,17-19,25,28-30H,8-10,22H2,1-2H3,(H,23,32)(H,24,31)(H,26,27)/t13-,14+,15+,17-,18-,19+/m0/s1 |
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Synonyms | Value | Source |
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(3R)-3-{[(2R,3S,4S,5R)-5-{[(2S)-2-amino-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoate | Generator |
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Chemical Formula | C21H33N3O8 |
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Average Mass | 455.5080 Da |
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Monoisotopic Mass | 455.22677 Da |
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IUPAC Name | (3R)-3-[(2R,3S,4S,5R)-5-[(2S)-2-amino-4-methylpentanamido]-2,3,4,6-tetrahydroxyhexanamido]-3-phenylpropanoic acid |
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Traditional Name | (3R)-3-[(2R,3S,4S,5R)-5-[(2S)-2-amino-4-methylpentanamido]-2,3,4,6-tetrahydroxyhexanamido]-3-phenylpropanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C[C@H](N)C(=O)N[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C(=O)N[C@H](CC(O)=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C21H33N3O8/c1-11(2)8-13(22)20(31)24-15(10-25)17(28)18(29)19(30)21(32)23-14(9-16(26)27)12-6-4-3-5-7-12/h3-7,11,13-15,17-19,25,28-30H,8-10,22H2,1-2H3,(H,23,32)(H,24,31)(H,26,27)/t13-,14+,15+,17-,18-,19+/m0/s1 |
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InChI Key | PSSAPTMCCOBBEJ-ZXPQYSFNSA-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 | Species Name | Source | Reference |
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Bacillus | NPAtlas | |
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Species Where Detected | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Phenylpropanoic acids |
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Sub Class | Not Available |
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Direct Parent | Phenylpropanoic acids |
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Alternative Parents | |
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Substituents | - 3-phenylpropanoic-acid
- Monocyclic benzene moiety
- Benzenoid
- Amino acid or derivatives
- Secondary alcohol
- Amino acid
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Polyol
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Primary aliphatic amine
- Organic nitrogen compound
- Organopnictogen compound
- Carbonyl group
- Primary alcohol
- Primary amine
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Amine
- 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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