Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 01:26:48 UTC |
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Updated at | 2022-09-06 01:26:48 UTC |
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NP-MRD ID | NP0223372 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-2-(n-methyloctanamido)-3-phenylpropanimidic acid |
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Description | Ciliatamide B belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Ciliatamide B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. It was first documented in 2008 (PMID: 18257536). Based on a literature review very few articles have been published on ciliatamide B (PMID: 18788742). |
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Structure | CCCCCCCC(=O)N(C)[C@H](CC1=CC=CC=C1)C(O)=N[C@@H]1CCCCN=C1O InChI=1S/C24H37N3O3/c1-3-4-5-6-10-16-22(28)27(2)21(18-19-13-8-7-9-14-19)24(30)26-20-15-11-12-17-25-23(20)29/h7-9,13-14,20-21H,3-6,10-12,15-18H2,1-2H3,(H,25,29)(H,26,30)/t20-,21-/m1/s1 |
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Synonyms | Value | Source |
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(R,R)-Ciliatamide b | ChEBI | N-Methyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]octanamide | ChEBI |
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Chemical Formula | C24H37N3O3 |
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Average Mass | 415.5780 Da |
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Monoisotopic Mass | 415.28349 Da |
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IUPAC Name | (2R)-N-[(6R)-7-hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl]-2-(N-methyloctanamido)-3-phenylpropanimidic acid |
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Traditional Name | (2R)-N-[(3R)-2-hydroxy-4,5,6,7-tetrahydro-3H-azepin-3-yl]-2-(N-methyloctanamido)-3-phenylpropanimidic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCC(=O)N(C)[C@H](CC1=CC=CC=C1)C(O)=N[C@@H]1CCCCN=C1O |
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InChI Identifier | InChI=1S/C24H37N3O3/c1-3-4-5-6-10-16-22(28)27(2)21(18-19-13-8-7-9-14-19)24(30)26-20-15-11-12-17-25-23(20)29/h7-9,13-14,20-21H,3-6,10-12,15-18H2,1-2H3,(H,25,29)(H,26,30)/t20-,21-/m1/s1 |
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InChI Key | FNPKNWJUFWGJJV-NHCUHLMSSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
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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 | Dipeptides |
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Alternative Parents | |
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Substituents | - Alpha-dipeptide
- Phenylalanine or derivatives
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- Amphetamine or derivatives
- Caprolactam
- Azepane
- N-acyl-amine
- Monocyclic benzene moiety
- Fatty amide
- Benzenoid
- Fatty acyl
- Tertiary carboxylic acid amide
- Secondary carboxylic acid amide
- Lactam
- Carboxamide group
- Organoheterocyclic compound
- Azacycle
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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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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