| Record Information |
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| Version | 2.0 |
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| Created at | 2020-12-09 02:31:38 UTC |
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| Updated at | 2021-07-15 16:51:22 UTC |
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| NP-MRD ID | NP0005218 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Hydroxymethylanserinone B |
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| Provided By | NPAtlas |
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| Description | Hydroxymethylanserinone B is found in Penicillium sp. Hydroxymethylanserinone B was first documented in 2004 (PMID: 15043411). Based on a literature review very few articles have been published on Hydroxymethylanserinone B. |
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| Structure | [H]OC([H])([H])C1=C(OC([H])([H])[H])C(=O)C(=C(C1=O)C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[H] InChI=1S/C12H16O5/c1-6(14)4-8-7(2)10(15)9(5-13)12(17-3)11(8)16/h6,13-14H,4-5H2,1-3H3/t6-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C12H16O5 |
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| Average Mass | 240.2550 Da |
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| Monoisotopic Mass | 240.09977 Da |
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| IUPAC Name | 2-(hydroxymethyl)-5-[(2S)-2-hydroxypropyl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione |
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| Traditional Name | 2-(hydroxymethyl)-5-[(2S)-2-hydroxypropyl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C(CO)C(=O)C(C)=C(CC(C)O)C1=O |
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| InChI Identifier | InChI=1S/C12H16O5/c1-6(14)4-8-7(2)10(15)9(5-13)12(17-3)11(8)16/h6,13-14H,4-5H2,1-3H3 |
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| InChI Key | HIQLTIKZYHQJCA-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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