Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 21:36:46 UTC |
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Updated at | 2021-06-29 23:58:01 UTC |
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NP-MRD ID | NP0030192 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | isovaleryl 6-deoxy-alpha-L-talopyranoside |
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Provided By | JEOL Database |
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Description | (2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl 3-methylbutanoate belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. isovaleryl 6-deoxy-alpha-L-talopyranoside is found in Streptomyces sp. It was first documented in 2006 (Bitzer, J., et al.). Based on a literature review very few articles have been published on (2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl 3-methylbutanoate. |
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Structure | [H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H] InChI=1S/C11H20O6/c1-5(2)4-7(12)17-11-10(15)9(14)8(13)6(3)16-11/h5-6,8-11,13-15H,4H2,1-3H3/t6-,8+,9+,10+,11-/m0/s1 |
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Synonyms | Value | Source |
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(2S,3R,4R,5S,6S)-3,4,5-Trihydroxy-6-methyloxan-2-yl 3-methylbutanoic acid | Generator | Isovaleryl 6-deoxy-a-L-talopyranoside | Generator | Isovaleryl 6-deoxy-α-L-talopyranoside | Generator |
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Chemical Formula | C11H20O6 |
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Average Mass | 248.2750 Da |
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Monoisotopic Mass | 248.12599 Da |
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IUPAC Name | (2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl 3-methylbutanoate |
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Traditional Name | (2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl 3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H] |
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InChI Identifier | InChI=1S/C11H20O6/c1-5(2)4-7(12)17-11-10(15)9(14)8(13)6(3)16-11/h5-6,8-11,13-15H,4H2,1-3H3/t6-,8+,9+,10+,11-/m0/s1 |
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InChI Key | MBGJKCOJAAXZCG-ROVBVLQOSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Streptomyces sp. | JEOL database | - Bitzer, J., et al, Eur. J. Org. Chem. 2006, 3661.
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. |
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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 | Hexoses |
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Alternative Parents | |
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Substituents | - Hexose monosaccharide
- Fatty acid ester
- Fatty acyl
- Oxane
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxide
- 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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