| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 10:49:45 UTC |
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| Updated at | 2022-09-04 10:49:45 UTC |
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| NP-MRD ID | NP0193399 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2s,4s)-2-amino-4-({3-[(2r)-2-carboxyazetidin-1-yl]propyl}amino)pentanedioic acid |
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| Description | (2S,4S)-2-amino-4-({3-[(2R)-2-carboxyazetidin-1-yl]propyl}amino)pentanedioic acid belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. (2s,4s)-2-amino-4-({3-[(2r)-2-carboxyazetidin-1-yl]propyl}amino)pentanedioic acid is found in Nicotiana tabacum. Based on a literature review very few articles have been published on (2S,4S)-2-amino-4-({3-[(2R)-2-carboxyazetidin-1-yl]propyl}amino)pentanedioic acid. |
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| Structure | N[C@@H](C[C@H](NCCCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O InChI=1S/C12H21N3O6/c13-7(10(16)17)6-8(11(18)19)14-3-1-4-15-5-2-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+/m0/s1 |
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| Synonyms | | Value | Source |
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| (2S,4S)-2-Amino-4-({3-[(2R)-2-carboxyazetidin-1-yl]propyl}amino)pentanedioate | Generator |
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| Chemical Formula | C12H21N3O6 |
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| Average Mass | 303.3150 Da |
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| Monoisotopic Mass | 303.14304 Da |
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| IUPAC Name | (2S,4S)-2-amino-4-({3-[(2R)-2-carboxyazetidin-1-yl]propyl}amino)pentanedioic acid |
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| Traditional Name | (2S,4S)-2-amino-4-({3-[(2R)-2-carboxyazetidin-1-yl]propyl}amino)pentanedioic acid |
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| CAS Registry Number | Not Available |
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| SMILES | N[C@@H](C[C@H](NCCCN1CC[C@@H]1C(O)=O)C(O)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C12H21N3O6/c13-7(10(16)17)6-8(11(18)19)14-3-1-4-15-5-2-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9+/m0/s1 |
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| InChI Key | SHVGFPYBLKGSOO-XHNCKOQMSA-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 glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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 | Glutamic acid and derivatives |
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| Alternative Parents | |
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| Substituents | - Glutamic acid or derivatives
- Alpha-amino acid
- D-alpha-amino acid
- L-alpha-amino acid
- Tricarboxylic acid or derivatives
- Amino fatty acid
- Azetidinecarboxylic acid
- Fatty acyl
- Azetidine
- Tertiary amine
- Tertiary aliphatic amine
- Amino acid
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid
- Secondary amine
- Secondary aliphatic amine
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Primary amine
- Organic nitrogen compound
- Carbonyl group
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Organic oxide
- 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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