| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 05:45:08 UTC |
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| Updated at | 2022-04-29 05:45:09 UTC |
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| NP-MRD ID | NP0085142 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | N5-Acetyl-N2-gamma-glutamylornithine |
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| Description | (2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-5-[(1-hydroxyethylidene)amino]pentanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N5-Acetyl-N2-gamma-glutamylornithine is found in Vigna radiata . N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom (2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-5-[(1-hydroxyethylidene)amino]pentanoic acid is a very strong basic compound (based on its pKa). |
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| Structure | [H][C@](N)(CCC(O)=N[C@@]([H])(CCCN=C(C)O)C(O)=O)C(O)=O InChI=1S/C12H21N3O6/c1-7(16)14-6-2-3-9(12(20)21)15-10(17)5-4-8(13)11(18)19/h8-9H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t8-,9-/m0/s1 |
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| Synonyms | | Value | Source |
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| (2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-5-[(1-hydroxyethylidene)amino]pentanoate | 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)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-5-[(1-hydroxyethylidene)amino]pentanoic acid |
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| Traditional Name | (2S)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-5-[(1-hydroxyethylidene)amino]pentanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@](N)(CCC(O)=N[C@@]([H])(CCCN=C(C)O)C(O)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C12H21N3O6/c1-7(16)14-6-2-3-9(12(20)21)15-10(17)5-4-8(13)11(18)19/h8-9H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t8-,9-/m0/s1 |
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| InChI Key | JAAJGIIASALJIT-IUCAKERBSA-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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| Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
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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 | N-acyl-alpha amino acids |
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| Alternative Parents | |
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| Substituents | - N-acyl-alpha-amino acid
- Alpha-amino acid
- L-alpha-amino acid
- Dicarboxylic acid or derivatives
- Fatty acid
- Amino acid
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Primary amine
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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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