Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:20:59 UTC |
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Updated at | 2022-09-06 22:20:59 UTC |
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NP-MRD ID | NP0238871 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(2-{[2-(2-hydroxy-n,3-dimethylbutanamido)-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido)-3-methylbutanoic acid |
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Description | 2-(2-{[2-(2-Hydroxy-N,3-dimethylbutanamido)-3-methylpentanoyl]oxy}-N,3-dimethylbutanamido)-3-methylbutanoic acid belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. 2-(2-{[2-(2-hydroxy-n,3-dimethylbutanamido)-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido)-3-methylbutanoic acid is found in Fusarium tricinctum. Based on a literature review very few articles have been published on 2-(2-{[2-(2-hydroxy-N,3-dimethylbutanamido)-3-methylpentanoyl]oxy}-N,3-dimethylbutanamido)-3-methylbutanoic acid. |
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Structure | CCC(C)C(N(C)C(=O)C(O)C(C)C)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(O)=O InChI=1S/C23H42N2O7/c1-11-15(8)17(25(10)20(27)18(26)13(4)5)23(31)32-19(14(6)7)21(28)24(9)16(12(2)3)22(29)30/h12-19,26H,11H2,1-10H3,(H,29,30) |
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Synonyms | Value | Source |
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2-(2-{[2-(2-hydroxy-N,3-dimethylbutanamido)-3-methylpentanoyl]oxy}-N,3-dimethylbutanamido)-3-methylbutanoate | Generator |
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Chemical Formula | C23H42N2O7 |
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Average Mass | 458.5960 Da |
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Monoisotopic Mass | 458.29920 Da |
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IUPAC Name | 2-(2-{[2-(2-hydroxy-N,3-dimethylbutanamido)-3-methylpentanoyl]oxy}-N,3-dimethylbutanamido)-3-methylbutanoic acid |
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Traditional Name | 2-(2-{[2-(2-hydroxy-N,3-dimethylbutanamido)-3-methylpentanoyl]oxy}-N,3-dimethylbutanamido)-3-methylbutanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C(N(C)C(=O)C(O)C(C)C)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(O)=O |
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InChI Identifier | InChI=1S/C23H42N2O7/c1-11-15(8)17(25(10)20(27)18(26)13(4)5)23(31)32-19(14(6)7)21(28)24(9)16(12(2)3)22(29)30/h12-19,26H,11H2,1-10H3,(H,29,30) |
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InChI Key | VDOZOEVUMVAFKG-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. |
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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 | Depsipeptides |
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Direct Parent | Depsipeptides |
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Alternative Parents | |
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Substituents | - Depsipeptide
- Isoleucine or derivatives
- Valine or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Alpha-amino acid ester
- Alpha-amino acid or derivatives
- Methyl-branched fatty acid
- Hydroxy fatty acid
- Fatty acid ester
- Branched fatty acid
- Fatty acyl
- N-acyl-amine
- Dicarboxylic acid or derivatives
- Tertiary carboxylic acid amide
- Secondary alcohol
- Carboxylic acid ester
- Carboxamide group
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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