Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 15:55:20 UTC |
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Updated at | 2022-09-11 15:55:21 UTC |
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NP-MRD ID | NP0316619 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e,4e,6e,11r)-12-[(4s,4as,6r,8s,8ar)-4-{[(2r)-1,2-dihydroxy-2-[(2r,5r,6r)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid |
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Description | (2E,4E,6E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-{[(2R)-1,2-dihydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid 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. (2e,4e,6e,11r)-12-[(4s,4as,6r,8s,8ar)-4-{[(2r)-1,2-dihydroxy-2-[(2r,5r,6r)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid is found in Theonella swinhoei. Based on a literature review very few articles have been published on (2E,4E,6E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-{[(2R)-1,2-dihydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid. |
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Structure | CO[C@@H]1[C@H]2OCO[C@H](N=C(O)[C@@H](O)[C@@]3(O)CC(=C)[C@@H](C)[C@@H](C)O3)[C@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C=C\C(O)=O)C1(C)C InChI=1S/C32H49NO11/c1-19-17-32(39,44-21(3)20(19)2)27(37)29(38)33-30-26-25(41-18-42-30)28(40-6)31(4,5)23(43-26)16-22(34)14-12-10-8-7-9-11-13-15-24(35)36/h7-9,11,13,15,20-23,25-28,30,34,37,39H,1,10,12,14,16-18H2,2-6H3,(H,33,38)(H,35,36)/b8-7+,11-9+,15-13+/t20-,21-,22-,23-,25+,26+,27-,28-,30+,32-/m1/s1 |
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Synonyms | Value | Source |
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(2E,4E,6E,11R)-12-[(4S,4AS,6R,8S,8ar)-4-{[(2R)-1,2-dihydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-D][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoate | Generator |
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Chemical Formula | C32H49NO11 |
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Average Mass | 623.7400 Da |
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Monoisotopic Mass | 623.33056 Da |
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IUPAC Name | (2E,4E,6E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-{[(2R)-1,2-dihydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid |
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Traditional Name | (2E,4E,6E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-{[(2R)-1,2-dihydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4,6-trienoic acid |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1[C@H]2OCO[C@H](N=C(O)[C@@H](O)[C@@]3(O)CC(=C)[C@@H](C)[C@@H](C)O3)[C@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C=C\C(O)=O)C1(C)C |
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InChI Identifier | InChI=1S/C32H49NO11/c1-19-17-32(39,44-21(3)20(19)2)27(37)29(38)33-30-26-25(41-18-42-30)28(40-6)31(4,5)23(43-26)16-22(34)14-12-10-8-7-9-11-13-15-24(35)36/h7-9,11,13,15,20-23,25-28,30,34,37,39H,1,10,12,14,16-18H2,2-6H3,(H,33,38)(H,35,36)/b8-7+,11-9+,15-13+/t20-,21-,22-,23-,25+,26+,27-,28-,30+,32-/m1/s1 |
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InChI Key | QPHOHCQTHAELEF-RUCXVKENSA-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
- Pyranodioxin
- Amino fatty acid
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Meta-dioxane
- Unsaturated fatty acid
- Oxane
- Monosaccharide
- Carboxamide group
- Hemiacetal
- Secondary carboxylic acid amide
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organopnictogen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen 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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