Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 03:40:53 UTC |
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Updated at | 2022-09-10 03:40:53 UTC |
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NP-MRD ID | NP0294925 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(8e,10e,15e)-13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl](oxo)acetic acid |
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Description | Tetronothiodin 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. It was first documented in 1993 (PMID: 8233061). Based on a literature review a significant number of articles have been published on Tetronothiodin (PMID: 8436552) (PMID: 9165693) (PMID: 8436543) (PMID: 8436542). |
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Structure | CC1CC23OC(=O)C(=C2O)C(=O)C2CSC(C2C(C)C\C=C\CC(O)C\C=C\C=C\CC3C=C1C)C(=O)C(O)=O InChI=1S/C31H38O8S/c1-17-10-8-9-13-21(32)12-7-5-4-6-11-20-14-18(2)19(3)15-31(20)28(35)24(30(38)39-31)25(33)22-16-40-27(23(17)22)26(34)29(36)37/h4-9,14,17,19-23,27,32,35H,10-13,15-16H2,1-3H3,(H,36,37)/b6-4+,7-5+,9-8+ |
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Synonyms | Not Available |
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Chemical Formula | C31H38O8S |
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Average Mass | 570.7000 Da |
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Monoisotopic Mass | 570.22874 Da |
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IUPAC Name | 2-[(8E,10E,15E)-13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0^{1,6}.0^{19,23}]octacosa-4,8,10,15,25(28)-pentaen-20-yl]-2-oxoacetic acid |
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Traditional Name | [(8E,10E,15E)-13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0^{1,6}.0^{19,23}]octacosa-4,8,10,15,25(28)-pentaen-20-yl](oxo)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1CC23OC(=O)C(=C2O)C(=O)C2CSC(C2C(C)C\C=C\CC(O)C\C=C\C=C\CC3C=C1C)C(=O)C(O)=O |
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InChI Identifier | InChI=1S/C31H38O8S/c1-17-10-8-9-13-21(32)12-7-5-4-6-11-20-14-18(2)19(3)15-31(20)28(35)24(30(38)39-31)25(33)22-16-40-27(23(17)22)26(34)29(36)37/h4-9,14,17,19-23,27,32,35H,10-13,15-16H2,1-3H3,(H,36,37)/b6-4+,7-5+,9-8+ |
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InChI Key | WWHAZVYADWRKPA-SFYXYOTASA-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 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
- Alpha-keto acid
- 2-furanone
- Dicarboxylic acid or derivatives
- Keto acid
- Alpha-hydroxy ketone
- Dihydrofuran
- Vinylogous acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Thiolane
- Carboxylic acid ester
- Ketone
- Lactone
- Secondary alcohol
- Dialkylthioether
- Enol
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Thioether
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- 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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