Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 00:38:02 UTC |
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Updated at | 2021-07-15 16:46:11 UTC |
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NP-MRD ID | NP0003344 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | WF-14865B |
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Provided By | NPAtlas |
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Description | (1S,2S)-2-{[(1S)-1-{[3-(2-imino-2,3-dihydro-1H-imidazol-4-yl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}cyclopropane-1-carboxylic acid belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. WF-14865B is found in Aphanoascus fulvescens. It was first documented in 2000 (PMID: 10908107). Based on a literature review very few articles have been published on (1S,2S)-2-{[(1S)-1-{[3-(2-imino-2,3-dihydro-1H-imidazol-4-yl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}cyclopropane-1-carboxylic acid. |
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Structure | [H]OC(=O)[C@@]1([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1=C([H])N=C(N([H])[H])N1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C17H27N5O4/c1-9(2)6-13(22-14(23)11-7-12(11)16(25)26)15(24)19-5-3-4-10-8-20-17(18)21-10/h8-9,11-13H,3-7H2,1-2H3,(H,19,24)(H,22,23)(H,25,26)(H3,18,20,21)/t11-,12-,13-/m0/s1 |
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Synonyms | Value | Source |
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(1S,2S)-2-{[(1S)-1-{[3-(2-imino-2,3-dihydro-1H-imidazol-4-yl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}cyclopropane-1-carboxylate | Generator |
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Chemical Formula | C17H27N5O4 |
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Average Mass | 365.4340 Da |
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Monoisotopic Mass | 365.20630 Da |
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IUPAC Name | (1S,2S)-2-{[(1S)-1-{[3-(2-amino-1H-imidazol-5-yl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}cyclopropane-1-carboxylic acid |
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Traditional Name | (1S,2S)-2-{[(1S)-1-{[3-(2-amino-3H-imidazol-4-yl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}cyclopropane-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C[C@H](NC(=O)[C@H]1C[C@@H]1C(O)=O)C(=O)NCCCC1=CN=C(N)N1 |
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InChI Identifier | InChI=1S/C17H27N5O4/c1-9(2)6-13(22-14(23)11-7-12(11)16(25)26)15(24)19-5-3-4-10-8-20-17(18)21-10/h8-9,11-13H,3-7H2,1-2H3,(H,19,24)(H,22,23)(H,25,26)(H3,18,20,21)/t11-,12-,13-/m0/s1 |
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InChI Key | LTUMHXPXPQDFAN-AVGNSLFASA-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 leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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 | Leucine and derivatives |
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Alternative Parents | |
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Substituents | - Leucine or derivatives
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Imidazolyl carboxylic acid derivative
- Aminoimidazole
- Cyclopropanecarboxylic acid
- Fatty acyl
- Cyclopropanecarboxylic acid or derivatives
- Fatty amide
- N-acyl-amine
- Azole
- Heteroaromatic compound
- Imidazole
- Amino acid
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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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