Record Information |
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Version | 1.0 |
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Created at | 2021-01-05 19:54:27 UTC |
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Updated at | 2021-07-15 17:05:52 UTC |
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NP-MRD ID | NP0010359 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Abenquine B2 |
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Provided By | NPAtlas |
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Description | Abenquine B2 is found in Streptomyces sp. It was first documented in 2011 (PMID: 21952099). Based on a literature review very few articles have been published on Abenquine B2. |
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Structure | [H]OC(=O)[C@@]([H])(N([H])C1=C([H])C(=O)C(N([H])C(=O)C([H])([H])[H])=C([H])C1=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] InChI=1S/C14H18N2O5/c1-4-7(2)13(14(20)21)16-10-6-11(18)9(5-12(10)19)15-8(3)17/h5-7,13,16H,4H2,1-3H3,(H,15,17)(H,20,21)/t7-,13+/m1/s1 |
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Synonyms | Value | Source |
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(2S)-2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-3-methylpentanoate | Generator |
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Chemical Formula | C14H18N2O5 |
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Average Mass | 294.3070 Da |
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Monoisotopic Mass | 294.12157 Da |
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IUPAC Name | (2S,3R)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-methylpentanoic acid |
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Traditional Name | (2S,3R)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-methylpentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)[C@H](NC1=CC(=O)C(NC(C)=O)=CC1=O)C(O)=O |
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InChI Identifier | InChI=1S/C14H18N2O5/c1-4-7(2)13(14(20)21)16-10-6-11(18)9(5-12(10)19)15-8(3)17/h5-7,13,16H,4H2,1-3H3,(H,15,17)(H,20,21)/t7?,13-/m0/s1 |
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InChI Key | HONBKAYKRFUJAC-GRSHUZJTSA-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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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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