Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 23:35:37 UTC |
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Updated at | 2022-09-10 23:35:37 UTC |
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NP-MRD ID | NP0306852 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate |
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Description | 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate is found in Rumex acetosa. 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(O)C=C(O)C2=C1OC(C(C2)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C=C1 InChI=1S/C37H30O15/c38-17-4-1-14(2-5-17)35-33(48)31(29-23(43)10-18(39)11-27(29)50-35)30-24(44)13-21(41)19-12-28(51-37(49)16-8-25(45)32(47)26(46)9-16)34(52-36(19)30)15-3-6-20(40)22(42)7-15/h1-11,13,28,31,33-35,38-48H,12H2 |
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Synonyms | Value | Source |
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2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid | Generator |
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Chemical Formula | C37H30O15 |
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Average Mass | 714.6320 Da |
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Monoisotopic Mass | 714.15847 Da |
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IUPAC Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate |
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Traditional Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(O)C=C(O)C2=C1OC(C(C2)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C37H30O15/c38-17-4-1-14(2-5-17)35-33(48)31(29-23(43)10-18(39)11-27(29)50-35)30-24(44)13-21(41)19-12-28(51-37(49)16-8-25(45)32(47)26(46)9-16)34(52-36(19)30)15-3-6-20(40)22(42)7-15/h1-11,13,28,31,33-35,38-48H,12H2 |
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InChI Key | WMXKXGKNDYTBKR-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 butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dihydrofurans |
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Sub Class | Furanones |
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Direct Parent | Butenolides |
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Alternative Parents | |
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Substituents | - 2-furanone
- Dicarboxylic acid or derivatives
- Enol ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Oxolane
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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