| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 07:15:42 UTC |
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| Updated at | 2022-09-12 07:15:42 UTC |
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| NP-MRD ID | NP0326043 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2r)-2-amino-4-{[(1s)-2-carboxy-1-phenylethyl]-c-hydroxycarbonimidoyl}butanoic acid |
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| Description | (2R)-2-amino-4-{[(1S)-2-carboxy-1-phenylethyl]-C-hydroxycarbonimidoyl}butanoic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. (2r)-2-amino-4-{[(1s)-2-carboxy-1-phenylethyl]-c-hydroxycarbonimidoyl}butanoic acid is found in Azolla caroliniana. Based on a literature review very few articles have been published on (2R)-2-amino-4-{[(1S)-2-carboxy-1-phenylethyl]-C-hydroxycarbonimidoyl}butanoic acid. |
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| Structure | N[C@H](CCC(O)=N[C@@H](CC(O)=O)C1=CC=CC=C1)C(O)=O InChI=1S/C14H18N2O5/c15-10(14(20)21)6-7-12(17)16-11(8-13(18)19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11+/m1/s1 |
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| Synonyms | | Value | Source |
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| (2R)-2-Amino-4-{[(1S)-2-carboxy-1-phenylethyl]-C-hydroxycarbonimidoyl}butanoate | 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 | (2R)-2-amino-4-{[(1S)-2-carboxy-1-phenylethyl]-C-hydroxycarbonimidoyl}butanoic acid |
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| Traditional Name | (2R)-2-amino-4-{[(1S)-2-carboxy-1-phenylethyl]-C-hydroxycarbonimidoyl}butanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | N[C@H](CCC(O)=N[C@@H](CC(O)=O)C1=CC=CC=C1)C(O)=O |
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| InChI Identifier | InChI=1S/C14H18N2O5/c15-10(14(20)21)6-7-12(17)16-11(8-13(18)19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11+/m1/s1 |
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| InChI Key | IDPGQVFKQDLMJA-MNOVXSKESA-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 phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Phenylpropanoic acids |
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| Sub Class | Not Available |
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| Direct Parent | Phenylpropanoic acids |
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| Alternative Parents | |
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| Substituents | - 3-phenylpropanoic-acid
- Alpha-amino acid
- Alpha-amino acid or derivatives
- D-alpha-amino acid
- Monocyclic benzene moiety
- Benzenoid
- Dicarboxylic acid or derivatives
- Amino acid or derivatives
- Amino acid
- Carboximidic acid
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidic acid derivative
- Carboxylic acid derivative
- Carboxylic acid
- Organic nitrogen compound
- Primary aliphatic amine
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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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