Record Information |
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Version | 2.0 |
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Created at | 2020-12-09 05:40:36 UTC |
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Updated at | 2021-07-15 16:59:17 UTC |
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NP-MRD ID | NP0008051 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Pestalamide B |
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Provided By | NPAtlas |
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Description | Pestalamide B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Pestalamide B is found in Pestalotiopsis and Pestalotiopsis theae. Pestalamide B was first documented in 2011 (PMID: 21854017). Based on a literature review very few articles have been published on pestalamide B. |
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Structure | [H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)N([H])C(=O)C1=C([H])N([H])C(=C([H])C1=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] InChI=1S/C18H18N2O5/c1-11(18(24)25)7-16(22)20-17(23)14-10-19-13(9-15(14)21)8-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C18H18N2O5 |
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Average Mass | 342.3510 Da |
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Monoisotopic Mass | 342.12157 Da |
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IUPAC Name | (2S)-4-[(6-benzyl-4-oxo-1,4-dihydropyridin-3-yl)formamido]-2-methyl-4-oxobutanoic acid |
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Traditional Name | (2S)-4-[(6-benzyl-4-oxo-1H-pyridin-3-yl)formamido]-2-methyl-4-oxobutanoic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H](CC(=O)NC(=O)C1=CNC(CC2=CC=CC=C2)=CC1=O)C(O)=O |
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InChI Identifier | InChI=1S/C18H18N2O5/c1-11(18(24)25)7-16(22)20-17(23)14-10-19-13(9-15(14)21)8-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-/m0/s1 |
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InChI Key | AKUZFSWMFGYDBI-NSHDSACASA-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, 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 |
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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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Species Where Detected | |
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Chemical Taxonomy |
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Classification | Not classified |
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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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