Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 15:36:55 UTC |
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Updated at | 2022-09-04 15:36:55 UTC |
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NP-MRD ID | NP0197363 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one |
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Description | 3-{[5-(1,2-Dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 3-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one is found in Erysimum siliculosum. 3-{[5-(1,2-Dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC=C1O)C1=C(OC2OC(C(O)CO)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3 |
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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 | 3-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one |
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Traditional Name | 3-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC=C1O)C1=C(OC2OC(C(O)CO)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(C)C(O)C(O)C3O)C=C2O1 |
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InChI Identifier | InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)41-11-6-13(31)17-16(7-11)42-24(10-3-4-12(30)15(5-10)39-2)26(19(17)34)44-28-23(38)21(36)25(43-28)14(32)8-29/h3-7,9,14,18,20-23,25,27-33,35-38H,8H2,1-2H3 |
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InChI Key | PSRODHPZGAPALB-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Pentacarboxylic acids and derivatives |
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Direct Parent | Pentacarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Pentacarboxylic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Oxepane
- Monocyclic benzene moiety
- Benzenoid
- Cyclic alcohol
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Ether
- Oxacycle
- Organoheterocyclic compound
- Dialkyl ether
- Alcohol
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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