Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 03:13:56 UTC |
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Updated at | 2022-09-04 03:13:56 UTC |
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NP-MRD ID | NP0187158 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s,4z,6z,8z,10e,12z,14s,15s,16s)-15-hydroxy-16-[(2s,3s,5s,6r,8r,9r,10r)-5-hydroxy-8-[(2r,3s,4s,6e)-3-hydroxy-4,6-dimethylnon-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid |
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Description | Spirangien M belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. (3s,4z,6z,8z,10e,12z,14s,15s,16s)-15-hydroxy-16-[(2s,3s,5s,6r,8r,9r,10r)-5-hydroxy-8-[(2r,3s,4s,6e)-3-hydroxy-4,6-dimethylnon-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid is found in Sorangium cellulosum. It was first documented in 2022 (PMID: 36057864). Based on a literature review a significant number of articles have been published on Spirangien M (PMID: 36057863) (PMID: 36057862) (PMID: 36057861) (PMID: 36057860). |
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Structure | CC\C=C(/C)C[C@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@H]1C)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)\C=C/C=C/C=C\C=C/C=C\[C@H](CC(O)=O)OC)[C@@H](C)C[C@@H]2O InChI=1S/C42H68O9/c1-11-20-27(2)23-29(4)39(47)33(8)41-31(6)35(49-10)26-42(51-41)36(43)24-30(5)40(50-42)32(7)38(46)28(3)21-18-16-14-12-13-15-17-19-22-34(48-9)25-37(44)45/h12-22,28-36,38-41,43,46-47H,11,23-26H2,1-10H3,(H,44,45)/b13-12-,16-14+,17-15-,21-18-,22-19-,27-20+/t28-,29-,30-,31+,32-,33+,34+,35+,36-,38-,39-,40-,41-,42+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C42H68O9 |
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Average Mass | 716.9970 Da |
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Monoisotopic Mass | 716.48633 Da |
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IUPAC Name | (3S,4Z,6Z,8Z,10E,12Z,14S,15S,16S)-15-hydroxy-16-[(2S,3S,5S,6R,8R,9R,10R)-5-hydroxy-8-[(2R,3S,4S,6E)-3-hydroxy-4,6-dimethylnon-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid |
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Traditional Name | (3S,4Z,6Z,8Z,10E,12Z,14S,15S,16S)-15-hydroxy-16-[(2S,3S,5S,6R,8R,9R,10R)-5-hydroxy-8-[(2R,3S,4S,6E)-3-hydroxy-4,6-dimethylnon-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC\C=C(/C)C[C@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@H]1C)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)\C=C/C=C/C=C\C=C/C=C\[C@H](CC(O)=O)OC)[C@@H](C)C[C@@H]2O |
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InChI Identifier | InChI=1S/C42H68O9/c1-11-20-27(2)23-29(4)39(47)33(8)41-31(6)35(49-10)26-42(51-41)36(43)24-30(5)40(50-42)32(7)38(46)28(3)21-18-16-14-12-13-15-17-19-22-34(48-9)25-37(44)45/h12-22,28-36,38-41,43,46-47H,11,23-26H2,1-10H3,(H,44,45)/b13-12-,16-14+,17-15-,21-18-,22-19-,27-20+/t28-,29-,30-,31+,32-,33+,34+,35+,36-,38-,39-,40-,41-,42+/m0/s1 |
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InChI Key | BOJZOFIRYFCWHX-JOIXEQOYSA-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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Long-chain fatty acids |
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Alternative Parents | |
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Substituents | - Long-chain fatty acid
- Branched fatty acid
- Ketal
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Methyl-branched fatty acid
- Oxane
- Unsaturated fatty acid
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Organic oxygen compound
- 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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