Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:14:35 UTC |
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Updated at | 2022-09-11 03:14:35 UTC |
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NP-MRD ID | NP0309006 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-amino-4-hydroxy-4-[(3-methyl-2,5-dihydrofuran-2-yl)-c-hydroxycarbonimidoyl]butanoic acid |
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Description | SCHEMBL15494346 belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 2-amino-4-hydroxy-4-[(3-methyl-2,5-dihydrofuran-2-yl)-c-hydroxycarbonimidoyl]butanoic acid is found in Hemerocallis fulva. SCHEMBL15494346 is a very strong basic compound (based on its pKa). |
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Structure | CC1=CCOC1NC(=O)C(O)CC(N)C(O)=O InChI=1S/C10H16N2O5/c1-5-2-3-17-9(5)12-8(14)7(13)4-6(11)10(15)16/h2,6-7,9,13H,3-4,11H2,1H3,(H,12,14)(H,15,16) |
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Synonyms | Not Available |
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Chemical Formula | C10H16N2O5 |
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Average Mass | 244.2470 Da |
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Monoisotopic Mass | 244.10592 Da |
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IUPAC Name | 2-amino-4-hydroxy-4-[(3-methyl-2,5-dihydrofuran-2-yl)carbamoyl]butanoic acid |
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Traditional Name | 2-amino-4-hydroxy-4-[(3-methyl-2,5-dihydrofuran-2-yl)carbamoyl]butanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1=CCOC1NC(=O)C(O)CC(N)C(O)=O |
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InChI Identifier | InChI=1S/C10H16N2O5/c1-5-2-3-17-9(5)12-8(14)7(13)4-6(11)10(15)16/h2,6-7,9,13H,3-4,11H2,1H3,(H,12,14)(H,15,16) |
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InChI Key | UBUUPWLVDKDQNO-UHFFFAOYSA-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 glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Glutamine and derivatives |
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Alternative Parents | |
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Substituents | - Glutamine or derivatives
- Alpha-amino acid
- Heterocyclic fatty acid
- Short-chain hydroxy acid
- Hydroxy fatty acid
- Fatty amide
- Fatty acyl
- N-acyl-amine
- 1,3-aminoalcohol
- Dihydrofuran
- Carboxamide group
- Amino acid
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Primary amine
- Alcohol
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Carbonyl group
- Amine
- Primary aliphatic amine
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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