Record Information |
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Version | 2.0 |
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Created at | 2022-04-28 06:40:06 UTC |
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Updated at | 2022-04-28 06:40:06 UTC |
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NP-MRD ID | NP0061975 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Tiacumicin A |
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Description | (3S,4R,5R,6R)-6-{[(2R,4E,6E,8R,9R,10E,12R,14E,16Z)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy}-4,5-dihydroxy-2,2-dimethyloxan-3-yl acetate 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. Tiacumicin A is found in Dactylosporangium aurantiacum subsp. hamdenensis AB718C-41. Based on a literature review very few articles have been published on (3S,4R,5R,6R)-6-{[(2R,4E,6E,8R,9R,10E,12R,14E,16Z)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy}-4,5-dihydroxy-2,2-dimethyloxan-3-yl acetate. |
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Structure | CC[C@@H]1C\C=C(/C)\C=C(C)\[C@H](O[C@@H]2OC(C)(C)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)[C@H](CC)\C=C(C)\[C@H](O)C\C=C\C=C(C)/C(=O)O1 InChI=1S/C34H52O9/c1-10-25-19-22(5)27(36)15-13-12-14-21(4)32(39)41-26(11-2)17-16-20(3)18-23(6)30(25)42-33-29(38)28(37)31(40-24(7)35)34(8,9)43-33/h12-14,16,18-19,25-31,33,36-38H,10-11,15,17H2,1-9H3/b13-12+,20-16+,21-14-,22-19+,23-18+/t25-,26-,27-,28-,29-,30+,31+,33-/m1/s1 |
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Synonyms | Value | Source |
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(3S,4R,5R,6R)-6-{[(2R,4E,6E,8R,9R,10E,12R,14E,16Z)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy}-4,5-dihydroxy-2,2-dimethyloxan-3-yl acetic acid | Generator |
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Chemical Formula | C34H52O9 |
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Average Mass | 604.7810 Da |
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Monoisotopic Mass | 604.36113 Da |
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IUPAC Name | (3S,4R,5R,6R)-6-{[(2R,4E,6E,8R,9R,10E,12R,14E,16Z)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy}-4,5-dihydroxy-2,2-dimethyloxan-3-yl acetate |
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Traditional Name | (3S,4R,5R,6R)-6-{[(2R,4E,6E,8R,9R,10E,12R,14E,16Z)-2,9-diethyl-12-hydroxy-5,7,11,17-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,10,14,16-pentaen-8-yl]oxy}-4,5-dihydroxy-2,2-dimethyloxan-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H]1C\C=C(/C)\C=C(C)\[C@H](O[C@@H]2OC(C)(C)[C@@H](OC(C)=O)[C@H](O)[C@H]2O)[C@H](CC)\C=C(C)\[C@H](O)C\C=C\C=C(C)/C(=O)O1 |
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InChI Identifier | InChI=1S/C34H52O9/c1-10-25-19-22(5)27(36)15-13-12-14-21(4)32(39)41-26(11-2)17-16-20(3)18-23(6)30(25)42-33-29(38)28(37)31(40-24(7)35)34(8,9)43-33/h12-14,16,18-19,25-31,33,36-38H,10-11,15,17H2,1-9H3/b13-12+,20-16+,21-14-,22-19+,23-18+/t25-,26-,27-,28-,29-,30+,31+,33-/m1/s1 |
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InChI Key | XUIZTHTZQXQZGN-NVSJHVIASA-N |
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Experimental Spectra |
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| Not Available |
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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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
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Chemical Shift Submissions |
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| Not Available |
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Species |
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Species of Origin | Species Name | Source | Reference |
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Dactylosporangium aurantiacum subsp. hamdenensis AB718C-41 | - | |
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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
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Oxane
- Monosaccharide
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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