Record Information |
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Version | 2.0 |
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Created at | 2022-09-02 14:06:12 UTC |
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Updated at | 2022-09-02 14:06:13 UTC |
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NP-MRD ID | NP0156832 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s)-2-[(1r,2r,3r,4r)-2-{[(1s)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid |
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Description | (2S)-2-[(1R,2R,3R,4R)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms. (2s)-2-[(1r,2r,3r,4r)-2-{[(1s)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid is found in Salvia officinalis. Based on a literature review very few articles have been published on (2S)-2-[(1R,2R,3R,4R)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid. |
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Structure | OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C(=O)O[C@@H](CC1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C36H32O16/c37-19-5-1-15(9-23(19)41)11-27(33(45)46)51-35(49)31-29(17-3-7-21(39)25(43)13-17)30(18-4-8-22(40)26(44)14-18)32(31)36(50)52-28(34(47)48)12-16-2-6-20(38)24(42)10-16/h1-10,13-14,27-32,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28-,29+,30+,31+,32+/m0/s1 |
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Synonyms | Value | Source |
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(2S)-2-[(1R,2R,3R,4R)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy]-3-(3,4-dihydroxyphenyl)propanoate | Generator |
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Chemical Formula | C36H32O16 |
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Average Mass | 720.6360 Da |
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Monoisotopic Mass | 720.16903 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C(=O)O[C@@H](CC1=CC=C(O)C(O)=C1)C(O)=O |
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InChI Identifier | InChI=1S/C36H32O16/c37-19-5-1-15(9-23(19)41)11-27(33(45)46)51-35(49)31-29(17-3-7-21(39)25(43)13-17)30(18-4-8-22(40)26(44)14-18)32(31)36(50)52-28(34(47)48)12-16-2-6-20(38)24(42)10-16/h1-10,13-14,27-32,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28-,29+,30+,31+,32+/m0/s1 |
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InChI Key | SUYLTDFWHNXGDX-VQKSECAYSA-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 cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Cyclobutane lignans |
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Sub Class | Not Available |
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Direct Parent | Cyclobutane lignans |
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Alternative Parents | |
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Substituents | - Cyclobutane lignan skeleton
- Dibenzylbutane lignan skeleton
- Stilbene
- Tetracarboxylic acid or derivatives
- 3-phenylpropanoic-acid
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid ester
- Carboxylic acid derivative
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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