Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 19:09:57 UTC |
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Updated at | 2022-09-10 19:09:57 UTC |
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NP-MRD ID | NP0304224 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,5,6,17,18,19-hexahydroxy-27,30-dimethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaene-10,23-dione |
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Description | 4,5,6,17,18,19-Hexahydroxy-13,26-dimethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]Dotriaconta-1(26),11,13,24,27,30-hexaene-10,23-dione belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 4,5,6,17,18,19-hexahydroxy-27,30-dimethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaene-10,23-dione is found in Berchemia racemosa and Clematis hexapetala. 4,5,6,17,18,19-Hexahydroxy-13,26-dimethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]Dotriaconta-1(26),11,13,24,27,30-hexaene-10,23-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC2=CC=C1OC1OC(COC(=O)C3=CC=C(OC4OC(COC2=O)C(O)C(O)C4O)C(OC)=C3)C(O)C(O)C1O InChI=1S/C28H32O16/c1-37-15-7-11-3-5-13(15)41-27-23(33)21(31)19(29)17(43-27)10-40-26(36)12-4-6-14(16(8-12)38-2)42-28-24(34)22(32)20(30)18(44-28)9-39-25(11)35/h3-8,17-24,27-34H,9-10H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C28H32O16 |
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Average Mass | 624.5480 Da |
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Monoisotopic Mass | 624.16903 Da |
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IUPAC Name | 4,5,6,17,18,19-hexahydroxy-27,30-dimethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaene-10,23-dione |
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Traditional Name | 4,5,6,17,18,19-hexahydroxy-27,30-dimethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.2¹¹,¹⁴.1³,⁷.1¹⁶,²⁰]dotriaconta-1(26),11,13,24,27,30-hexaene-10,23-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=CC=C1OC1OC(COC(=O)C3=CC=C(OC4OC(COC2=O)C(O)C(O)C4O)C(OC)=C3)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C28H32O16/c1-37-15-7-11-3-5-13(15)41-27-23(33)21(31)19(29)17(43-27)10-40-26(36)12-4-6-14(16(8-12)38-2)42-28-24(34)22(32)20(30)18(44-28)9-39-25(11)35/h3-8,17-24,27-34H,9-10H2,1-2H3 |
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InChI Key | CVLKSGMETVVYCI-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Tannins |
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Sub Class | Hydrolyzable tannins |
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Direct Parent | Hydrolyzable tannins |
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Alternative Parents | |
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Substituents | - Hydrolyzable tannin
- Anisole
- Alkyl aryl ether
- Dicarboxylic acid or derivatives
- Monosaccharide
- Oxane
- Benzenoid
- Lactone
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Ether
- Acetal
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- 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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