Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:46:44 UTC |
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Updated at | 2022-09-07 21:46:45 UTC |
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NP-MRD ID | NP0256825 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy}-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Description | 4-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy}-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on 4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy}-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate. |
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Structure | COC1=CC=C(CCOC2OC(CO)C(OC(=O)C=CC3=CC=C(O)C(OC)=C3)C(OC3OC(CO)C(C)C(O)C3O)C2O)C=C1O InChI=1S/C32H42O15/c1-16-23(14-33)44-32(27(39)26(16)38)47-30-28(40)31(43-11-10-18-5-8-21(41-2)20(36)12-18)45-24(15-34)29(30)46-25(37)9-6-17-4-7-19(35)22(13-17)42-3/h4-9,12-13,16,23-24,26-36,38-40H,10-11,14-15H2,1-3H3 |
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Synonyms | Value | Source |
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4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy}-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C32H42O15 |
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Average Mass | 666.6730 Da |
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Monoisotopic Mass | 666.25237 Da |
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IUPAC Name | 4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy}-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Traditional Name | 4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy}-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(CCOC2OC(CO)C(OC(=O)C=CC3=CC=C(O)C(OC)=C3)C(OC3OC(CO)C(C)C(O)C3O)C2O)C=C1O |
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InChI Identifier | InChI=1S/C32H42O15/c1-16-23(14-33)44-32(27(39)26(16)38)47-30-28(40)31(43-11-10-18-5-8-21(41-2)20(36)12-18)45-24(15-34)29(30)46-25(37)9-6-17-4-7-19(35)22(13-17)42-3/h4-9,12-13,16,23-24,26-36,38-40H,10-11,14-15H2,1-3H3 |
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InChI Key | QKELSKZNQYWTNA-UHFFFAOYSA-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 coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. |
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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 acids and derivatives |
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Alternative Parents | |
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Substituents | - Coumaric acid or derivatives
- Cinnamic acid ester
- Glycosyl compound
- O-glycosyl compound
- Methoxyphenol
- Tyrosol derivative
- Anisole
- Phenoxy compound
- Phenol ether
- Styrene
- Methoxybenzene
- Phenol
- Alkyl aryl ether
- Fatty acid ester
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Carbonyl group
- Primary alcohol
- Alcohol
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- 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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