Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 06:52:35 UTC |
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Updated at | 2021-07-15 17:36:45 UTC |
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NP-MRD ID | NP0021588 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | γ-L-glutaminyl-3,4-benzoquinone |
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Provided By | NPAtlas |
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Description | γ-L-glutaminyl-3,4-benzoquinone is found in Agaricus bisporus. It was first documented in 1970 (PMID: 5289001). Based on a literature review very few articles have been published on (2S)-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid (PMID: 8435097). |
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Structure | [H]OC(=O)[C@@]([H])(N([H])C1=C([H])C(=O)C(=O)C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H] InChI=1S/C11H12N2O5/c12-10(16)4-2-7(11(17)18)13-6-1-3-8(14)9(15)5-6/h1,3,5,7,13H,2,4H2,(H2,12,16)(H,17,18)/t7-/m0/s1 |
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Synonyms | Value | Source |
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(2S)-2-[(3,4-Dioxocyclohexa-1,5-dien-1-yl)amino]-4-(C-hydroxycarbonimidoyl)butanoate | Generator | g-L-Glutaminyl-3,4-benzoquinone | Generator | Γ-L-glutaminyl-3,4-benzoquinone | Generator |
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Chemical Formula | C11H12N2O5 |
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Average Mass | 252.2260 Da |
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Monoisotopic Mass | 252.07462 Da |
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IUPAC Name | (2S)-4-carbamoyl-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)amino]butanoic acid |
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Traditional Name | (2S)-4-carbamoyl-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)amino]butanoic acid |
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CAS Registry Number | Not Available |
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SMILES | NC(=O)CC[C@H](NC1=CC(=O)C(=O)C=C1)C(O)=O |
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InChI Identifier | InChI=1S/C11H12N2O5/c12-10(16)4-2-7(11(17)18)13-6-1-3-8(14)9(15)5-6/h1,3,5,7,13H,2,4H2,(H2,12,16)(H,17,18)/t7-/m0/s1 |
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InChI Key | HDPGCJZQWYUKAO-ZETCQYMHSA-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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