Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 09:00:31 UTC |
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Updated at | 2022-09-12 09:00:31 UTC |
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NP-MRD ID | NP0326930 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3s,5s,8r,10r,14r)-5,10,14-trimethyl-17-methylidene-4,9,15-trioxatetracyclo[12.3.2.0³,⁵.0⁸,¹⁰]nonadec-11-ene-13,16-dione |
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Description | (1R,3S,5S,8R,10R,14R)-5,10,14-trimethyl-17-methylidene-4,9,15-trioxatetracyclo[12.3.2.0³,⁵.0⁸,¹⁰]Nonadec-11-ene-13,16-dione 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. (1r,3s,5s,8r,10r,14r)-5,10,14-trimethyl-17-methylidene-4,9,15-trioxatetracyclo[12.3.2.0³,⁵.0⁸,¹⁰]nonadec-11-ene-13,16-dione is found in Sinularia flexibilis. Based on a literature review very few articles have been published on (1R,3S,5S,8R,10R,14R)-5,10,14-trimethyl-17-methylidene-4,9,15-trioxatetracyclo[12.3.2.0³,⁵.0⁸,¹⁰]Nonadec-11-ene-13,16-dione. |
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Structure | C[C@]12CC[C@H]3O[C@]3(C)C=CC(=O)[C@@]3(C)CC[C@H](C[C@@H]1O2)C(=C)C(=O)O3 InChI=1S/C20H26O5/c1-12-13-5-8-18(2,25-17(12)22)14(21)6-9-19(3)15(23-19)7-10-20(4)16(11-13)24-20/h6,9,13,15-16H,1,5,7-8,10-11H2,2-4H3/t13-,15-,16+,18-,19-,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H26O5 |
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Average Mass | 346.4230 Da |
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Monoisotopic Mass | 346.17802 Da |
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IUPAC Name | (1R,3S,5S,8R,10R,14R)-5,10,14-trimethyl-17-methylidene-4,9,15-trioxatetracyclo[12.3.2.0^{3,5}.0^{8,10}]nonadec-11-ene-13,16-dione |
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Traditional Name | (1R,3S,5S,8R,10R,14R)-5,10,14-trimethyl-17-methylidene-4,9,15-trioxatetracyclo[12.3.2.0^{3,5}.0^{8,10}]nonadec-11-ene-13,16-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@]12CC[C@H]3O[C@]3(C)C=CC(=O)[C@@]3(C)CC[C@H](C[C@@H]1O2)C(=C)C(=O)O3 |
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InChI Identifier | InChI=1S/C20H26O5/c1-12-13-5-8-18(2,25-17(12)22)14(21)6-9-19(3)15(23-19)7-10-20(4)16(11-13)24-20/h6,9,13,15-16H,1,5,7-8,10-11H2,2-4H3/t13-,15-,16+,18-,19-,20+/m1/s1 |
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InChI Key | UDAVPQMDMMELEL-UBTCDGAASA-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
- Caprolactone
- Alpha-acyloxy ketone
- Oxepane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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