Record Information |
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Version | 1.0 |
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Created at | 2021-06-22 17:44:23 UTC |
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Updated at | 2021-06-22 17:44:23 UTC |
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NP-MRD ID | NP0043992 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | trans-(3)E-3-(3,4-Dihydroxybenzylidene)-5-(3,4-dihydroxyphenyl)-4-(hydroxymethyl)dihydrofuran-2(3H)-one |
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Description | trans-(3)E-3-(3,4-Dihydroxybenzylidene)-5-(3,4-dihydroxyphenyl)-4-(hydroxymethyl)dihydrofuran-2(3H)-one is found in Morinda citrifolia. It was first documented in 2013 (PMID: 24224843). |
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Structure | OC[C@@H]1[C@H](OC(=O)\C1=C\C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C18H16O7/c19-8-12-11(5-9-1-3-13(20)15(22)6-9)18(24)25-17(12)10-2-4-14(21)16(23)7-10/h1-7,12,17,19-23H,8H2/b11-5+/t12-,17+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C18H16O7 |
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Average Mass | 344.3190 Da |
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Monoisotopic Mass | 344.08960 Da |
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IUPAC Name | (3E,4R,5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]-4-(hydroxymethyl)oxolan-2-one |
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Traditional Name | (3E,4R,5S)-5-(3,4-dihydroxyphenyl)-3-[(3,4-dihydroxyphenyl)methylidene]-4-(hydroxymethyl)oxolan-2-one |
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CAS Registry Number | Not Available |
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SMILES | OC[C@@H]1[C@H](OC(=O)\C1=C\C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C18H16O7/c19-8-12-11(5-9-1-3-13(20)15(22)6-9)18(24)25-17(12)10-2-4-14(21)16(23)7-10/h1-7,12,17,19-23H,8H2/b11-5+/t12-,17+/m0/s1 |
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InChI Key | ABOXLMIYXNSNKX-HCRWHSAHSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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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Classification | Not classified |
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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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