Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 17:13:47 UTC |
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Updated at | 2022-09-10 17:13:47 UTC |
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NP-MRD ID | NP0303137 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,8r,9s,10r,11r,13r,14s,15s,18s,24r,26s,27r)-10,15,26,27-tetrahydroxy-9,15-dimethyl-7,12,20,25,28-pentaoxaheptacyclo[21.4.3.1⁸,¹¹.1¹⁰,¹⁴.0¹,²⁴.0⁹,¹⁸.0¹³,¹⁸]dotriaconta-4,22-diene-6,21-dione |
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Description | (1R,8R,9S,10R,11R,13R,14S,15S,18S,24R,26S,27R)-10,15,26,27-tetrahydroxy-9,15-dimethyl-7,12,20,25,28-pentaoxaheptacyclo[21.4.3.1⁸,¹¹.1¹⁰,¹⁴.0¹,²⁴.0⁹,¹⁸.0¹³,¹⁸]Dotriaconta-4,22-diene-6,21-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,8r,9s,10r,11r,13r,14s,15s,18s,24r,26s,27r)-10,15,26,27-tetrahydroxy-9,15-dimethyl-7,12,20,25,28-pentaoxaheptacyclo[21.4.3.1⁸,¹¹.1¹⁰,¹⁴.0¹,²⁴.0⁹,¹⁸.0¹³,¹⁸]dotriaconta-4,22-diene-6,21-dione is found in Paramyrothecium roridum. Based on a literature review very few articles have been published on (1R,8R,9S,10R,11R,13R,14S,15S,18S,24R,26S,27R)-10,15,26,27-tetrahydroxy-9,15-dimethyl-7,12,20,25,28-pentaoxaheptacyclo[21.4.3.1⁸,¹¹.1¹⁰,¹⁴.0¹,²⁴.0⁹,¹⁸.0¹³,¹⁸]Dotriaconta-4,22-diene-6,21-dione. |
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Structure | C[C@]12[C@H]3C[C@H]4O[C@@H]5[C@H](C[C@@]14O)[C@@](C)(O)CC[C@@]25COC(=O)C=C1CCO[C@]2(CCC=CC(=O)O3)[C@@H](O)[C@@H](O)O[C@H]12 InChI=1S/C29H38O11/c1-25(34)8-9-27-14-36-20(31)11-15-6-10-37-28(21(32)24(33)40-22(15)28)7-4-3-5-19(30)38-17-12-18-29(35,26(17,27)2)13-16(25)23(27)39-18/h3,5,11,16-18,21-24,32-35H,4,6-10,12-14H2,1-2H3/t16-,17+,18+,21-,22+,23+,24-,25-,26+,27-,28+,29-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H38O11 |
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Average Mass | 562.6120 Da |
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Monoisotopic Mass | 562.24141 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@]12[C@H]3C[C@H]4O[C@@H]5[C@H](C[C@@]14O)[C@@](C)(O)CC[C@@]25COC(=O)C=C1CCO[C@]2(CCC=CC(=O)O3)[C@@H](O)[C@@H](O)O[C@H]12 |
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InChI Identifier | InChI=1S/C29H38O11/c1-25(34)8-9-27-14-36-20(31)11-15-6-10-37-28(21(32)24(33)40-22(15)28)7-4-3-5-19(30)38-17-12-18-29(35,26(17,27)2)13-16(25)23(27)39-18/h3,5,11,16-18,21-24,32-35H,4,6-10,12-14H2,1-2H3/t16-,17+,18+,21-,22+,23+,24-,25-,26+,27-,28+,29-/m0/s1 |
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InChI Key | ADRJPBVYZIYWCD-MIRPDSKCSA-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
- Furopyran
- Oxepane
- Pyran
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Tertiary alcohol
- Furan
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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