Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:13:59 UTC |
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Updated at | 2022-09-04 00:14:00 UTC |
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NP-MRD ID | NP0184964 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-[(1e,3e,5r)-5-[(2r,4e,6e,10r,11r,12e,14r,18e)-11,14-dihydroxy-10-(c-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid |
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Description | SCHEMBL13052915 belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. n-[(1e,3e,5r)-5-[(2r,4e,6e,10r,11r,12e,14r,18e)-11,14-dihydroxy-10-(c-hydroxycarbonimidoyloxy)-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-2-yl]-3-methylhexa-1,3-dien-1-yl]-3-methylbut-2-enimidic acid is found in Synoicum adareanum. Based on a literature review very few articles have been published on SCHEMBL13052915. |
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Structure | C[C@H](\C=C(/C)\C=C\N=C(O)C=C(C)C)[C@H]1C\C(C)=C\C=C\CC[C@@H](OC(O)=N)[C@H](O)\C=C\[C@H](O)CCC\C=C\C(=O)O1 InChI=1S/C33H48N2O7/c1-23(2)20-31(38)35-19-18-25(4)21-26(5)30-22-24(3)12-8-6-10-14-29(42-33(34)40)28(37)17-16-27(36)13-9-7-11-15-32(39)41-30/h6,8,11-12,15-21,26-30,36-37H,7,9-10,13-14,22H2,1-5H3,(H2,34,40)(H,35,38)/b8-6+,15-11+,17-16+,19-18+,24-12+,25-21+/t26-,27-,28-,29-,30-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H48N2O7 |
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Average Mass | 584.7540 Da |
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Monoisotopic Mass | 584.34615 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](\C=C(/C)\C=C\N=C(O)C=C(C)C)[C@H]1C\C(C)=C\C=C\CC[C@@H](OC(O)=N)[C@H](O)\C=C\[C@H](O)CCC\C=C\C(=O)O1 |
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InChI Identifier | InChI=1S/C33H48N2O7/c1-23(2)20-31(38)35-19-18-25(4)21-26(5)30-22-24(3)12-8-6-10-14-29(42-33(34)40)28(37)17-16-27(36)13-9-7-11-15-32(39)41-30/h6,8,11-12,15-21,26-30,36-37H,7,9-10,13-14,22H2,1-5H3,(H2,34,40)(H,35,38)/b8-6+,15-11+,17-16+,19-18+,24-12+,25-21+/t26-,27-,28-,29-,30-/m1/s1 |
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InChI Key | HEOKDDVDVGNHMR-LGIDDDSOSA-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolides and analogues |
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Sub Class | Not Available |
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Direct Parent | Macrolides and analogues |
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Alternative Parents | |
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Substituents | - Macrolide
- N-acyl-amine
- Carbamic acid ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxamide group
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- 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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