| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 22:48:46 UTC |
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| Updated at | 2022-09-02 22:48:46 UTC |
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| NP-MRD ID | NP0164016 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2s,3r)-3-hydroxy-n-({[(3s)-3-hydroxy-1-(4-hydroxyphenyl)-5-methoxy-5-oxopentan-2-yl]-c-hydroxycarbonimidoyl}methyl)-2-[(4-methoxyphenyl)formamido]butanimidic acid |
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| Description | (2S,3R)-3-hydroxy-N-({[(3S)-3-hydroxy-1-(4-hydroxyphenyl)-5-methoxy-5-oxopentan-2-yl]-C-hydroxycarbonimidoyl}methyl)-2-[(4-methoxyphenyl)formamido]butanimidic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. (2s,3r)-3-hydroxy-n-({[(3s)-3-hydroxy-1-(4-hydroxyphenyl)-5-methoxy-5-oxopentan-2-yl]-c-hydroxycarbonimidoyl}methyl)-2-[(4-methoxyphenyl)formamido]butanimidic acid is found in Physarum melleum. Based on a literature review very few articles have been published on (2S,3R)-3-hydroxy-N-({[(3S)-3-hydroxy-1-(4-hydroxyphenyl)-5-methoxy-5-oxopentan-2-yl]-C-hydroxycarbonimidoyl}methyl)-2-[(4-methoxyphenyl)formamido]butanimidic acid. |
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| Structure | COC(=O)C[C@H](O)C(CC1=CC=C(O)C=C1)N=C(O)CN=C(O)[C@@H](NC(=O)C1=CC=C(OC)C=C1)[C@@H](C)O InChI=1S/C26H33N3O9/c1-15(30)24(29-25(35)17-6-10-19(37-2)11-7-17)26(36)27-14-22(33)28-20(21(32)13-23(34)38-3)12-16-4-8-18(31)9-5-16/h4-11,15,20-21,24,30-32H,12-14H2,1-3H3,(H,27,36)(H,28,33)(H,29,35)/t15-,20?,21+,24+/m1/s1 |
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| Synonyms | | Value | Source |
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| (2S,3R)-3-Hydroxy-N-({[(3S)-3-hydroxy-1-(4-hydroxyphenyl)-5-methoxy-5-oxopentan-2-yl]-C-hydroxycarbonimidoyl}methyl)-2-[(4-methoxyphenyl)formamido]butanimidate | Generator |
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| Chemical Formula | C26H33N3O9 |
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| Average Mass | 531.5620 Da |
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| Monoisotopic Mass | 531.22168 Da |
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| IUPAC Name | (2S,3R)-3-hydroxy-N-({[(3S)-3-hydroxy-1-(4-hydroxyphenyl)-5-methoxy-5-oxopentan-2-yl]-C-hydroxycarbonimidoyl}methyl)-2-[(4-methoxyphenyl)formamido]butanimidic acid |
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| Traditional Name | (2S,3R)-3-hydroxy-N-({[(3S)-3-hydroxy-1-(4-hydroxyphenyl)-5-methoxy-5-oxopentan-2-yl]-C-hydroxycarbonimidoyl}methyl)-2-[(4-methoxyphenyl)formamido]butanimidic acid |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)C[C@H](O)C(CC1=CC=C(O)C=C1)N=C(O)CN=C(O)[C@@H](NC(=O)C1=CC=C(OC)C=C1)[C@@H](C)O |
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| InChI Identifier | InChI=1S/C26H33N3O9/c1-15(30)24(29-25(35)17-6-10-19(37-2)11-7-17)26(36)27-14-22(33)28-20(21(32)13-23(34)38-3)12-16-4-8-18(31)9-5-16/h4-11,15,20-21,24,30-32H,12-14H2,1-3H3,(H,27,36)(H,28,33)(H,29,35)/t15-,20?,21+,24+/m1/s1 |
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| InChI Key | ZMONQYLFROSDFP-HJIRHMBKSA-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 hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through 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 | Peptidomimetics |
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| Sub Class | Hybrid peptides |
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| Direct Parent | Hybrid peptides |
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| Alternative Parents | |
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| Substituents | - Hybrid peptide
- Alpha-dipeptide
- N-acyl-alpha amino acid or derivatives
- Hippuric acid or derivatives
- Gamma amino acid or derivatives
- Alpha-amino acid amide
- Amphetamine or derivatives
- Alpha-amino acid or derivatives
- N-substituted-alpha-amino acid
- Benzoic acid or derivatives
- Benzamide
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Benzoyl
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid methyl ester
- Phenol
- Fatty acid ester
- Beta-hydroxy acid
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- N-acyl-amine
- Hydroxy acid
- Fatty amide
- Monocyclic benzene moiety
- Methyl ester
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxylic acid ester
- Carboxamide group
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- 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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