Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 09:22:53 UTC |
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Updated at | 2022-09-04 09:22:53 UTC |
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NP-MRD ID | NP0192223 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [20-(carboxymethyl)-13,14,18,29,33,34-hexahydroxy-2,10,17,21,26,30-hexaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,16,22,25,31-heptaoxaheptacyclo[26.7.1.1¹¹,¹⁵.0⁴,²³.0⁷,²⁴.0³²,³⁶.0¹⁹,³⁷]heptatriaconta-1(35),11,13,15(37),32(36),33-hexaen-27-yl]acetic acid |
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Description | 2-[27-(Carboxymethyl)-13,14,18,29,33,34-hexahydroxy-2,10,17,21,26,30-hexaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,16,22,25,31-heptaoxaheptacyclo[26.7.1.1¹¹,¹⁵.0⁴,²³.0⁷,²⁴.0³²,³⁶.0¹⁹,³⁷]Heptatriaconta-1(35),11,13,15(37),32(36),33-hexaen-20-yl]acetic acid 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. [20-(carboxymethyl)-13,14,18,29,33,34-hexahydroxy-2,10,17,21,26,30-hexaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,16,22,25,31-heptaoxaheptacyclo[26.7.1.1¹¹,¹⁵.0⁴,²³.0⁷,²⁴.0³²,³⁶.0¹⁹,³⁷]heptatriaconta-1(35),11,13,15(37),32(36),33-hexaen-27-yl]acetic acid is found in Euphorbia maculata. 2-[27-(Carboxymethyl)-13,14,18,29,33,34-hexahydroxy-2,10,17,21,26,30-hexaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,16,22,25,31-heptaoxaheptacyclo[26.7.1.1¹¹,¹⁵.0⁴,²³.0⁷,²⁴.0³²,³⁶.0¹⁹,³⁷]Heptatriaconta-1(35),11,13,15(37),32(36),33-hexaen-20-yl]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC1C2C(CC(O)=O)C(=O)OC3C4OC(=O)C(CC(O)=O)C5C(O)C(=O)OC6=C(O)C(O)=CC(=C56)C(=O)OC3C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC4COC(=O)C3=CC(O)=C(O)C(OC1=O)=C23 InChI=1S/C41H32O28/c42-13-1-8(2-14(43)24(13)50)34(55)69-41-33-32-29(64-37(58)11(5-18(46)47)21-23-10(36(57)68-33)4-16(45)26(52)31(23)66-40(61)28(21)54)17(63-41)7-62-35(56)9-3-15(44)25(51)30-22(9)20(27(53)39(60)65-30)12(6-19(48)49)38(59)67-32/h1-4,11-12,17,20-21,27-29,32-33,41-45,50-54H,5-7H2,(H,46,47)(H,48,49) |
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Synonyms | Value | Source |
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2-[27-(Carboxymethyl)-13,14,18,29,33,34-hexahydroxy-2,10,17,21,26,30-hexaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,16,22,25,31-heptaoxaheptacyclo[26.7.1.1,.0,.0,.0,.0,]heptatriaconta-1(35),11,13,15(37),32(36),33-hexaen-20-yl]acetate | Generator | 2-[27-(Carboxymethyl)-13,14,18,29,33,34-hexahydroxy-2,10,17,21,26,30-hexaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,16,22,25,31-heptaoxaheptacyclo[26.7.1.1¹¹,¹⁵.0⁴,²³.0⁷,²⁴.0³²,³⁶.0¹⁹,³⁷]heptatriaconta-1(35),11,13,15(37),32(36),33-hexaen-20-yl]acetate | Generator |
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Chemical Formula | C41H32O28 |
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Average Mass | 972.6790 Da |
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Monoisotopic Mass | 972.10801 Da |
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IUPAC Name | 2-[27-(carboxymethyl)-13,14,18,29,33,34-hexahydroxy-2,10,17,21,26,30-hexaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,16,22,25,31-heptaoxaheptacyclo[26.7.1.1¹¹,¹⁵.0⁴,²³.0⁷,²⁴.0³²,³⁶.0¹⁹,³⁷]heptatriaconta-1(36),11,13,15(37),32,34-hexaen-20-yl]acetic acid |
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Traditional Name | [27-(carboxymethyl)-13,14,18,29,33,34-hexahydroxy-2,10,17,21,26,30-hexaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,16,22,25,31-heptaoxaheptacyclo[26.7.1.1¹¹,¹⁵.0⁴,²³.0⁷,²⁴.0³²,³⁶.0¹⁹,³⁷]heptatriaconta-1(36),11,13,15(37),32,34-hexaen-20-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC1C2C(CC(O)=O)C(=O)OC3C4OC(=O)C(CC(O)=O)C5C(O)C(=O)OC6=C(O)C(O)=CC(=C56)C(=O)OC3C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC4COC(=O)C3=CC(O)=C(O)C(OC1=O)=C23 |
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InChI Identifier | InChI=1S/C41H32O28/c42-13-1-8(2-14(43)24(13)50)34(55)69-41-33-32-29(64-37(58)11(5-18(46)47)21-23-10(36(57)68-33)4-16(45)26(52)31(23)66-40(61)28(21)54)17(63-41)7-62-35(56)9-3-15(44)25(51)30-22(9)20(27(53)39(60)65-30)12(6-19(48)49)38(59)67-32/h1-4,11-12,17,20-21,27-29,32-33,41-45,50-54H,5-7H2,(H,46,47)(H,48,49) |
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InChI Key | RQCWVRZKLJDIFK-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
- Macrolide
- Galloyl ester
- Gallic acid or derivatives
- P-hydroxybenzoic acid alkyl ester
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- Dihydroxybenzoic acid
- 3,4-dihydrocoumarin
- Benzoate ester
- Chromane
- Benzopyran
- 1-benzopyran
- Benzenetriol
- Benzoic acid or derivatives
- Pyrogallol derivative
- Benzoyl
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Benzenoid
- Oxane
- Monosaccharide
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Polyol
- Carboxylic acid
- Carboxylic acid derivative
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- 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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