| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 18:56:14 UTC |
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| Updated at | 2022-09-04 18:56:14 UTC |
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| NP-MRD ID | NP0200153 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2r,3r)-5-(3-bromopropa-1,2-dien-1-yl)-2-[(2z,5e)-octa-2,5-dien-1-yl]oxolan-3-yl acetate |
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| Description | (2R,3R)-5-(3-bromopropa-1,2-dien-1-yl)-2-[(2Z,5E)-octa-2,5-dien-1-yl]oxolan-3-yl acetate belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. (2r,3r)-5-(3-bromopropa-1,2-dien-1-yl)-2-[(2z,5e)-octa-2,5-dien-1-yl]oxolan-3-yl acetate is found in Laurencia intricata. Based on a literature review very few articles have been published on (2R,3R)-5-(3-bromopropa-1,2-dien-1-yl)-2-[(2Z,5E)-octa-2,5-dien-1-yl]oxolan-3-yl acetate. |
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| Structure | CC\C=C\C\C=C/C[C@H]1OC(C[C@H]1OC(C)=O)C=C=CBr InChI=1S/C17H23BrO3/c1-3-4-5-6-7-8-11-16-17(20-14(2)19)13-15(21-16)10-9-12-18/h4-5,7-8,10,12,15-17H,3,6,11,13H2,1-2H3/b5-4+,8-7-/t9?,15?,16-,17-/m1/s1 |
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| Synonyms | | Value | Source |
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| (2R,3R)-5-(3-Bromopropa-1,2-dien-1-yl)-2-[(2Z,5E)-octa-2,5-dien-1-yl]oxolan-3-yl acetic acid | Generator |
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| Chemical Formula | C17H23BrO3 |
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| Average Mass | 355.2720 Da |
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| Monoisotopic Mass | 354.08306 Da |
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| IUPAC Name | (2R,3R)-5-(3-bromopropa-1,2-dien-1-yl)-2-[(2Z,5E)-octa-2,5-dien-1-yl]oxolan-3-yl acetate |
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| Traditional Name | (2R,3R)-5-(3-bromopropa-1,2-dien-1-yl)-2-[(2Z,5E)-octa-2,5-dien-1-yl]oxolan-3-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC\C=C\C\C=C/C[C@H]1OC(C[C@H]1OC(C)=O)C=C=CBr |
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| InChI Identifier | InChI=1S/C17H23BrO3/c1-3-4-5-6-7-8-11-16-17(20-14(2)19)13-15(21-16)10-9-12-18/h4-5,7-8,10,12,15-17H,3,6,11,13H2,1-2H3/b5-4+,8-7-/t9?,15?,16-,17-/m1/s1 |
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| InChI Key | ADPYLPCYOQTHGO-PROFXBHWSA-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 c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | C-glycosyl compounds |
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| Alternative Parents | |
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| Substituents | - C-glycosyl compound
- Tetrahydrofuran
- Carboxylic acid ester
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Vinyl bromide
- Organoheterocyclic compound
- Vinyl halide
- Organohalogen compound
- Organobromide
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- 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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