Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 13:09:35 UTC |
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Updated at | 2022-09-03 13:09:35 UTC |
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NP-MRD ID | NP0175643 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [13,14,15,18,19,20,34,35-octahydroxy-2,10,23,28,31-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³³,³⁷]heptatriaconta-1(36),11,13,15,17(22),18,20,33(37),34-nonaen-29-yl]acetic acid |
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Description | 2-[13,14,15,18,19,20,34,35-Octahydroxy-2,10,23,28,31-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³³,³⁷]Heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-29-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. [13,14,15,18,19,20,34,35-octahydroxy-2,10,23,28,31-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³³,³⁷]heptatriaconta-1(36),11,13,15,17(22),18,20,33(37),34-nonaen-29-yl]acetic acid is found in Euphorbia humifusa. 2-[13,14,15,18,19,20,34,35-Octahydroxy-2,10,23,28,31-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³³,³⁷]Heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-29-yl]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC(=O)CC1C2C(=O)OC3=C(O)C(O)=CC(=C23)C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC2C3OC1=O InChI=1S/C40H28O26/c41-13-1-8(2-14(42)24(13)48)34(54)66-40-33-32-30(62-38(58)12(6-19(46)47)23-22-11(37(57)65-33)5-17(45)27(51)31(22)63-39(23)59)18(61-40)7-60-35(55)9-3-15(43)25(49)28(52)20(9)21-10(36(56)64-32)4-16(44)26(50)29(21)53/h1-5,12,18,23,30,32-33,40-45,48-53H,6-7H2,(H,46,47) |
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Synonyms | Value | Source |
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2-[13,14,15,18,19,20,34,35-Octahydroxy-2,10,23,28,31-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.0,.0,.0,.0,.0,]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-29-yl]acetate | Generator | 2-[13,14,15,18,19,20,34,35-Octahydroxy-2,10,23,28,31-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³³,³⁷]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaen-29-yl]acetate | Generator |
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Chemical Formula | C40H28O26 |
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Average Mass | 924.6380 Da |
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Monoisotopic Mass | 924.08688 Da |
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IUPAC Name | 2-[13,14,15,18,19,20,34,35-octahydroxy-2,10,23,28,31-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³³,³⁷]heptatriaconta-1(37),11,13,15,17,19,21,33,35-nonaen-29-yl]acetic acid |
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Traditional Name | [13,14,15,18,19,20,34,35-octahydroxy-2,10,23,28,31-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³³,³⁷]heptatriaconta-1(37),11,13,15,17,19,21,33,35-nonaen-29-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CC1C2C(=O)OC3=C(O)C(O)=CC(=C23)C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC2C3OC1=O |
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InChI Identifier | InChI=1S/C40H28O26/c41-13-1-8(2-14(42)24(13)48)34(54)66-40-33-32-30(62-38(58)12(6-19(46)47)23-22-11(37(57)65-33)5-17(45)27(51)31(22)63-39(23)59)18(61-40)7-60-35(55)9-3-15(43)25(49)28(52)20(9)21-10(36(56)64-32)4-16(44)26(50)29(21)53/h1-5,12,18,23,30,32-33,40-45,48-53H,6-7H2,(H,46,47) |
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InChI Key | BOLICFQQOUMNJR-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
- Benzoate ester
- Benzoic acid or derivatives
- Coumaran
- Benzofuran
- Pyrogallol derivative
- Benzenetriol
- Benzoyl
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Benzenoid
- Lactone
- Carboxylic acid ester
- Polyol
- Acetal
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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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