Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:28:00 UTC |
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Updated at | 2022-09-07 20:28:00 UTC |
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NP-MRD ID | NP0255834 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-[8-(2-carboxyethyl)-3,6,9,12-tetrahydroxy-5,11-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-1(12),3,6,9-tetraen-2-yl]propanoic acid |
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Description | 3-[8-(2-Carboxyethyl)-3,6,9,12-tetrahydroxy-5,11-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-1(12),3,6,9-tetraen-2-yl]propanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 3-[8-(2-carboxyethyl)-3,6,9,12-tetrahydroxy-5,11-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-1(12),3,6,9-tetraen-2-yl]propanoic acid. |
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Structure | CC(C)CC1N=C(O)C(CCC(O)=O)N=C(O)C(CC(C)C)N=C(O)C(CCC(O)=O)N=C1O InChI=1S/C22H36N4O8/c1-11(2)9-15-21(33)23-14(6-8-18(29)30)20(32)26-16(10-12(3)4)22(34)24-13(19(31)25-15)5-7-17(27)28/h11-16H,5-10H2,1-4H3,(H,23,33)(H,24,34)(H,25,31)(H,26,32)(H,27,28)(H,29,30) |
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Synonyms | Value | Source |
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3-[8-(2-Carboxyethyl)-3,6,9,12-tetrahydroxy-5,11-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-1(12),3,6,9-tetraen-2-yl]propanoate | Generator |
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Chemical Formula | C22H36N4O8 |
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Average Mass | 484.5500 Da |
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Monoisotopic Mass | 484.25331 Da |
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IUPAC Name | 3-[8-(2-carboxyethyl)-3,6,9,12-tetrahydroxy-5,11-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-1(12),3,6,9-tetraen-2-yl]propanoic acid |
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Traditional Name | 3-[8-(2-carboxyethyl)-3,6,9,12-tetrahydroxy-5,11-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-1(12),3,6,9-tetraen-2-yl]propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC1N=C(O)C(CCC(O)=O)N=C(O)C(CC(C)C)N=C(O)C(CCC(O)=O)N=C1O |
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InChI Identifier | InChI=1S/C22H36N4O8/c1-11(2)9-15-21(33)23-14(6-8-18(29)30)20(32)26-16(10-12(3)4)22(34)24-13(19(31)25-15)5-7-17(27)28/h11-16H,5-10H2,1-4H3,(H,23,33)(H,24,34)(H,25,31)(H,26,32)(H,27,28)(H,29,30) |
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InChI Key | BAAXBGJDMMSSOH-UHFFFAOYSA-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
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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 | Oligopeptides |
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Alternative Parents | |
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Substituents | - Alpha-oligopeptide
- Cyclic alpha peptide
- Macrolactam
- Alpha-amino acid or derivatives
- Dicarboxylic acid or derivatives
- Secondary carboxylic acid amide
- Lactam
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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