Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 06:35:37 UTC |
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Updated at | 2022-09-12 06:35:38 UTC |
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NP-MRD ID | NP0325669 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(3s,4r,5r)-3,4-dihydroxy-5-{[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-{[(3r)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-6-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-methoxybenzoate |
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Description | (3R)-3alpha-Methyl-6-[6-O-[5-O-(4-methoxybenzoyl)-D-apio-beta-D-furanosyl]-beta-D-glucopyranosyloxy]-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on (3R)-3alpha-Methyl-6-[6-O-[5-O-(4-methoxybenzoyl)-D-apio-beta-D-furanosyl]-beta-D-glucopyranosyloxy]-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one. |
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Structure | COC1=CC=C(C=C1)C(=O)OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)O[C@H](C)CC4=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O InChI=1S/C29H34O15/c1-13-7-15-8-17(9-18(30)20(15)26(36)42-13)43-27-23(33)22(32)21(31)19(44-27)10-39-28-24(34)29(37,12-41-28)11-40-25(35)14-3-5-16(38-2)6-4-14/h3-6,8-9,13,19,21-24,27-28,30-34,37H,7,10-12H2,1-2H3/t13-,19-,21-,22+,23-,24+,27-,28-,29-/m1/s1 |
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Synonyms | Value | Source |
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(3R)-3a-Methyl-6-[6-O-[5-O-(4-methoxybenzoyl)-D-apio-b-D-furanosyl]-b-D-glucopyranosyloxy]-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one | Generator | (3R)-3Α-methyl-6-[6-O-[5-O-(4-methoxybenzoyl)-D-apio-β-D-furanosyl]-β-D-glucopyranosyloxy]-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one | Generator |
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Chemical Formula | C29H34O15 |
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Average Mass | 622.5760 Da |
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Monoisotopic Mass | 622.18977 Da |
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IUPAC Name | [(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-6-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-methoxybenzoate |
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Traditional Name | [(3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-6-yl]oxy}oxan-2-yl]methoxy}oxolan-3-yl]methyl 4-methoxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1)C(=O)OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)O[C@H](C)CC4=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O |
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InChI Identifier | InChI=1S/C29H34O15/c1-13-7-15-8-17(9-18(30)20(15)26(36)42-13)43-27-23(33)22(32)21(31)19(44-27)10-39-28-24(34)29(37,12-41-28)11-40-25(35)14-3-5-16(38-2)6-4-14/h3-6,8-9,13,19,21-24,27-28,30-34,37H,7,10-12H2,1-2H3/t13-,19-,21-,22+,23-,24+,27-,28-,29-/m1/s1 |
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InChI Key | GSZGJTIWTWKADX-WBADQZIMSA-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 phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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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 | Phenolic glycosides |
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Alternative Parents | |
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Substituents | - Phenolic glycoside
- P-methoxybenzoic acid or derivatives
- O-glycosyl compound
- Disaccharide
- 2-benzopyran
- Isochromane
- Benzopyran
- Benzoate ester
- Benzoic acid or derivatives
- Phenol ether
- Phenoxy compound
- Benzoyl
- Methoxybenzene
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Dicarboxylic acid or derivatives
- Oxane
- Tertiary alcohol
- Vinylogous acid
- Oxolane
- Secondary alcohol
- Carboxylic acid ester
- Lactone
- Ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Polyol
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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