| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:10:55 UTC |
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| Updated at | 2021-07-15 17:15:45 UTC |
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| NP-MRD ID | NP0013894 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Astellolide H |
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| Provided By | NPAtlas |
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| Description | Astellolide H is found in Aspergillus and Aspergillus oryzae. Based on a literature review very few articles have been published on 6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-5-yl 4-hydroxybenzoate. |
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| Structure | [H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@]1([H])C([H])([H])C2=C(C([H])([H])OC2=O)[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]12[H] InChI=1S/C22H26O6/c1-21(12-23)8-3-9-22(2)16-11-27-20(26)15(16)10-17(18(21)22)28-19(25)13-4-6-14(24)7-5-13/h4-7,17-18,23-24H,3,8-12H2,1-2H3/t17-,18+,21+,22-/m1/s1 |
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| Synonyms | | Value | Source |
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| 6-(Hydroxymethyl)-6,9a-dimethyl-3-oxo-1H,3H,4H,5H,5ah,6H,7H,8H,9H,9ah-naphtho[1,2-c]furan-5-yl 4-hydroxybenzoic acid | Generator |
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| Chemical Formula | C22H26O6 |
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| Average Mass | 386.4440 Da |
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| Monoisotopic Mass | 386.17294 Da |
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| IUPAC Name | (5R,5aR,6R,9aS)-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-5-yl 4-hydroxybenzoate |
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| Traditional Name | (5R,5aR,6R,9aS)-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1H,4H,5H,5aH,7H,8H,9H-naphtho[1,2-c]furan-5-yl 4-hydroxybenzoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC1(CO)CCCC2(C)C1C(CC1=C2COC1=O)OC(=O)C1=CC=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C22H26O6/c1-21(12-23)8-3-9-22(2)16-11-27-20(26)15(16)10-17(18(21)22)28-19(25)13-4-6-14(24)7-5-13/h4-7,17-18,23-24H,3,8-12H2,1-2H3 |
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| InChI Key | KPUHAJPJYZHSQY-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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