Record Information |
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Version | 1.0 |
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Created at | 2021-01-05 22:43:17 UTC |
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Updated at | 2021-07-15 17:14:10 UTC |
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NP-MRD ID | NP0013323 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(2S,3S,4aS)-altenuene-2-acetoxy ester |
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Provided By | NPAtlas |
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Description | (+)-(2S,3S,4aS)-altenuene-2-acetoxy ester is found in Alternaria alternata. It was first documented in 2014 (PMID: 25261763). Based on a literature review very few articles have been published on (2S,3S,4aS)-3,7-dihydroxy-9-methoxy-4a-methyl-6-oxo-2H,3H,4H,4aH,6H-benzo[c]chromen-2-yl acetate. |
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Structure | [H]OC1=C2C(=O)O[C@@]3(C(=C([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])C2=C([H])C(OC([H])([H])[H])=C1[H])C([H])([H])[H] InChI=1S/C17H18O7/c1-8(18)23-14-6-11-10-4-9(22-3)5-12(19)15(10)16(21)24-17(11,2)7-13(14)20/h4-6,13-14,19-20H,7H2,1-3H3/t13-,14-,17-/m0/s1 |
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Synonyms | Value | Source |
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(2S,3S,4AS)-3,7-dihydroxy-9-methoxy-4a-methyl-6-oxo-2H,3H,4H,4ah,6H-benzo[c]chromen-2-yl acetic acid | Generator |
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Chemical Formula | C17H18O7 |
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Average Mass | 334.3240 Da |
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Monoisotopic Mass | 334.10525 Da |
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IUPAC Name | (2S,3S,4aS)-3,7-dihydroxy-9-methoxy-4a-methyl-6-oxo-2H,3H,4H,4aH,6H-benzo[c]chromen-2-yl acetate |
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Traditional Name | (2S,3S,4aS)-3,7-dihydroxy-9-methoxy-4a-methyl-6-oxo-2H,3H,4H-benzo[c]chromen-2-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(O)=C2C(=O)O[C@@]3(C)C[C@H](O)[C@@H](OC(C)=O)C=C3C2=C1 |
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InChI Identifier | InChI=1S/C17H18O7/c1-8(18)23-14-6-11-10-4-9(22-3)5-12(19)15(10)16(21)24-17(11,2)7-13(14)20/h4-6,13-14,19-20H,7H2,1-3H3/t13-,14-,17-/m0/s1 |
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InChI Key | KDFOBGDNUMYZQG-ZQIUZPCESA-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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