Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:09:11 UTC |
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Updated at | 2022-09-04 00:09:11 UTC |
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NP-MRD ID | NP0184900 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2r,4s,5s,6s,10s)-6-hydroxy-2-methyl-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate |
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Description | (1S,2R,4S,5S,6S,10S)-6-hydroxy-2-methyl-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. (1s,2r,4s,5s,6s,10s)-6-hydroxy-2-methyl-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate is found in Linaria vulgaris. Based on a literature review very few articles have been published on (1S,2R,4S,5S,6S,10S)-6-hydroxy-2-methyl-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate. |
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Structure | C[C@]12O[C@H]1[C@H](OC(=O)\C=C/C1=CC=C(O)C=C1)[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21 InChI=1S/C24H28O12/c1-23-18-22(35-21-17(30)16(29)15(28)13(10-25)33-21)32-9-8-24(18,31)20(19(23)36-23)34-14(27)7-4-11-2-5-12(26)6-3-11/h2-9,13,15-22,25-26,28-31H,10H2,1H3/b7-4-/t13-,15-,16+,17-,18-,19+,20+,21+,22+,23-,24+/m1/s1 |
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Synonyms | Value | Source |
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(1S,2R,4S,5S,6S,10S)-6-Hydroxy-2-methyl-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C24H28O12 |
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Average Mass | 508.4760 Da |
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Monoisotopic Mass | 508.15808 Da |
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IUPAC Name | (1S,2R,4S,5S,6S,10S)-6-hydroxy-2-methyl-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate |
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Traditional Name | (1S,2R,4S,5S,6S,10S)-6-hydroxy-2-methyl-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C[C@]12O[C@H]1[C@H](OC(=O)\C=C/C1=CC=C(O)C=C1)[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21 |
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InChI Identifier | InChI=1S/C24H28O12/c1-23-18-22(35-21-17(30)16(29)15(28)13(10-25)33-21)32-9-8-24(18,31)20(19(23)36-23)34-14(27)7-4-11-2-5-12(26)6-3-11/h2-9,13,15-22,25-26,28-31H,10H2,1H3/b7-4-/t13-,15-,16+,17-,18-,19+,20+,21+,22+,23-,24+/m1/s1 |
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InChI Key | FUUBBPBQJSJZFW-UZMALFMMSA-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
- Hexose monosaccharide
- Cinnamic acid ester
- Glycosyl compound
- O-glycosyl compound
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Monosaccharide
- Oxane
- Cyclic alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Carboxylic acid derivative
- Acetal
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- Primary alcohol
- 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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