Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 16:01:38 UTC |
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Updated at | 2022-09-04 16:01:38 UTC |
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NP-MRD ID | NP0197715 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl 4-hydroxybenzoate |
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Description | 4-Hydroxybenzoic acid 2-O-[(E)-3-(3-methoxy-4-hydroxyphenyl)acryloyl]-6-O-[(E)-3-(4-hydroxyphenyl)acryloyl]-beta-D-glucopyranosyl ester belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. (2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl 4-hydroxybenzoate is found in Lycopodium clavatum. Based on a literature review very few articles have been published on 4-Hydroxybenzoic acid 2-O-[(E)-3-(3-methoxy-4-hydroxyphenyl)acryloyl]-6-O-[(E)-3-(4-hydroxyphenyl)acryloyl]-beta-D-glucopyranosyl ester. |
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Structure | COC1=CC(\C=C\C(=O)O[C@H]2[C@H](OC(=O)C3=CC=C(O)C=C3)O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@@H]2O)=CC=C1O InChI=1S/C32H30O13/c1-41-24-16-19(4-13-23(24)35)6-15-27(37)44-30-29(39)28(38)25(17-42-26(36)14-5-18-2-9-21(33)10-3-18)43-32(30)45-31(40)20-7-11-22(34)12-8-20/h2-16,25,28-30,32-35,38-39H,17H2,1H3/b14-5+,15-6+/t25-,28-,29+,30-,32+/m1/s1 |
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Synonyms | Value | Source |
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4-Hydroxybenzoate 2-O-[(e)-3-(3-methoxy-4-hydroxyphenyl)acryloyl]-6-O-[(e)-3-(4-hydroxyphenyl)acryloyl]-b-D-glucopyranosyl ester | Generator | 4-Hydroxybenzoate 2-O-[(e)-3-(3-methoxy-4-hydroxyphenyl)acryloyl]-6-O-[(e)-3-(4-hydroxyphenyl)acryloyl]-beta-D-glucopyranosyl ester | Generator | 4-Hydroxybenzoate 2-O-[(e)-3-(3-methoxy-4-hydroxyphenyl)acryloyl]-6-O-[(e)-3-(4-hydroxyphenyl)acryloyl]-β-D-glucopyranosyl ester | Generator | 4-Hydroxybenzoic acid 2-O-[(e)-3-(3-methoxy-4-hydroxyphenyl)acryloyl]-6-O-[(e)-3-(4-hydroxyphenyl)acryloyl]-b-D-glucopyranosyl ester | Generator | 4-Hydroxybenzoic acid 2-O-[(e)-3-(3-methoxy-4-hydroxyphenyl)acryloyl]-6-O-[(e)-3-(4-hydroxyphenyl)acryloyl]-β-D-glucopyranosyl ester | Generator |
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Chemical Formula | C32H30O13 |
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Average Mass | 622.5790 Da |
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Monoisotopic Mass | 622.16864 Da |
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IUPAC Name | (2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl 4-hydroxybenzoate |
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Traditional Name | (2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl 4-hydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(\C=C\C(=O)O[C@H]2[C@H](OC(=O)C3=CC=C(O)C=C3)O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@@H]2O)=CC=C1O |
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InChI Identifier | InChI=1S/C32H30O13/c1-41-24-16-19(4-13-23(24)35)6-15-27(37)44-30-29(39)28(38)25(17-42-26(36)14-5-18-2-9-21(33)10-3-18)43-32(30)45-31(40)20-7-11-22(34)12-8-20/h2-16,25,28-30,32-35,38-39H,17H2,1H3/b14-5+,15-6+/t25-,28-,29+,30-,32+/m1/s1 |
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InChI Key | LAHQOLQPBYWZMB-PBXSEVEMSA-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 coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Coumaric acid esters |
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Alternative Parents | |
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Substituents | - Coumaric acid ester
- Coumaric acid or derivatives
- Cinnamic acid ester
- P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- Methoxyphenol
- Benzoate ester
- Tricarboxylic acid or derivatives
- Benzoic acid or derivatives
- Benzoyl
- Phenoxy compound
- Phenol ether
- Anisole
- Styrene
- Methoxybenzene
- Fatty acid ester
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Monosaccharide
- Benzenoid
- Oxane
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Secondary alcohol
- 1,2-diol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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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