Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 03:15:48 UTC |
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Updated at | 2021-07-15 16:54:12 UTC |
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NP-MRD ID | NP0006235 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Agaricoglyceride B |
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Provided By | NPAtlas |
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Description | Agaricoglyceride B is found in Agaricus macrosporus. It was first documented in 2005 (PMID: 16506695). Based on a literature review very few articles have been published on Agaricoglyceride B. |
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Structure | [H]OC1=C([H])C([H])=C(C([H])=C1Cl)C(=O)OC([H])(C([H])([H])OC(=O)C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C([H])([H])OC(=O)C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H] InChI=1S/C24H15Cl5O9/c25-14-3-10(1-2-19(14)30)24(35)38-13(8-36-22(33)11-4-15(26)20(31)16(27)5-11)9-37-23(34)12-6-17(28)21(32)18(29)7-12/h1-7,13,30-32H,8-9H2 |
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Synonyms | Value | Source |
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1,3-Bis(3,5-dichloro-4-hydroxybenzoyloxy)propan-2-yl 3-chloro-4-hydroxybenzoic acid | Generator |
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Chemical Formula | C24H15Cl5O9 |
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Average Mass | 624.6300 Da |
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Monoisotopic Mass | 621.91587 Da |
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IUPAC Name | 2-(3-chloro-4-hydroxybenzoyloxy)-3-(3,5-dichloro-4-hydroxybenzoyloxy)propyl 3,5-dichloro-4-hydroxybenzoate |
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Traditional Name | 2-(3-chloro-4-hydroxybenzoyloxy)-3-(3,5-dichloro-4-hydroxybenzoyloxy)propyl 3,5-dichloro-4-hydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | OC1=C(Cl)C=C(C=C1)C(=O)OC(COC(=O)C1=CC(Cl)=C(O)C(Cl)=C1)COC(=O)C1=CC(Cl)=C(O)C(Cl)=C1 |
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InChI Identifier | InChI=1S/C24H15Cl5O9/c25-14-3-10(1-2-19(14)30)24(35)38-13(8-36-22(33)11-4-15(26)20(31)16(27)5-11)9-37-23(34)12-6-17(28)21(32)18(29)7-12/h1-7,13,30-32H,8-9H2 |
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InChI Key | CNPGDWSSEQJRIH-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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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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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