Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 16:33:02 UTC |
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Updated at | 2022-09-06 16:33:03 UTC |
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NP-MRD ID | NP0234483 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(2r,3r,4s,5r,6r)-5-(3,4-dihydroxyphenyl)-6-ethoxy-3,5-dihydroxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Description | [(2R,3R,4S,5R,6R)-5-(3,4-dihydroxyphenyl)-6-ethoxy-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)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. [(2r,3r,4s,5r,6r)-5-(3,4-dihydroxyphenyl)-6-ethoxy-3,5-dihydroxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Incarvillea mairei. [(2R,3R,4S,5R,6R)-5-(3,4-dihydroxyphenyl)-6-ethoxy-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCO[C@@H]1O[C@H](COC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@]1(O)C1=CC(O)=C(O)C=C1 InChI=1S/C29H36O15/c1-3-40-28-29(39,15-6-8-17(31)19(33)11-15)26(44-27-25(38)24(37)22(35)13(2)42-27)23(36)20(43-28)12-41-21(34)9-5-14-4-7-16(30)18(32)10-14/h4-11,13,20,22-28,30-33,35-39H,3,12H2,1-2H3/b9-5+/t13-,20+,22-,23+,24+,25+,26-,27-,28+,29+/m0/s1 |
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Synonyms | Value | Source |
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[(2R,3R,4S,5R,6R)-5-(3,4-Dihydroxyphenyl)-6-ethoxy-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C29H36O15 |
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Average Mass | 624.5871 Da |
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Monoisotopic Mass | 624.20542 Da |
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IUPAC Name | [(2R,3R,4S,5R,6R)-5-(3,4-dihydroxyphenyl)-6-ethoxy-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Traditional Name | [(2R,3R,4S,5R,6R)-5-(3,4-dihydroxyphenyl)-6-ethoxy-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CCO[C@@H]1O[C@H](COC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@]1(O)C1=CC(O)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C29H36O15/c1-3-40-28-29(39,15-6-8-17(31)19(33)11-15)26(44-27-25(38)24(37)22(35)13(2)42-27)23(36)20(43-28)12-41-21(34)9-5-14-4-7-16(30)18(32)10-14/h4-11,13,20,22-28,30-33,35-39H,3,12H2,1-2H3/b9-5+/t13-,20+,22-,23+,24+,25+,26-,27-,28+,29+/m0/s1 |
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InChI Key | BYCHRKNAQYPJPR-DAZOONRXSA-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 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
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Catechol
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Tertiary alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Carboxylic acid derivative
- Acetal
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- 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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