| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 16:19:35 UTC |
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| Updated at | 2022-09-06 16:19:35 UTC |
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| NP-MRD ID | NP0234344 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (6r,8s,9s,9as,9br)-6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4h,5h,5ah,6h,7h,8h,9ah,9bh-naphtho[1,2-b]furan-8-yl acetate |
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| Description | (6R,8S,9S,9aS,9bR)-6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-2H,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-b]furan-8-yl acetate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (6r,8s,9s,9as,9br)-6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4h,5h,5ah,6h,7h,8h,9ah,9bh-naphtho[1,2-b]furan-8-yl acetate is found in Achillea fragrantissima. Based on a literature review very few articles have been published on (6R,8S,9S,9aS,9bR)-6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-2H,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-b]furan-8-yl acetate. |
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| Structure | CC(=O)O[C@H]1C[C@@H](O)C2CCC3=C(CO)C(=O)O[C@@H]3[C@H]2[C@]1(C)O InChI=1S/C16H22O7/c1-7(18)22-12-5-11(19)9-4-3-8-10(6-17)15(20)23-14(8)13(9)16(12,2)21/h9,11-14,17,19,21H,3-6H2,1-2H3/t9?,11-,12+,13+,14+,16-/m1/s1 |
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| Synonyms | | Value | Source |
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| (6R,8S,9S,9AS,9BR)-6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-2H,4H,5H,5ah,6H,7H,8H,9H,9ah,9BH-naphtho[1,2-b]furan-8-yl acetic acid | Generator |
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| Chemical Formula | C16H22O7 |
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| Average Mass | 326.3450 Da |
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| Monoisotopic Mass | 326.13655 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@H]1C[C@@H](O)C2CCC3=C(CO)C(=O)O[C@@H]3[C@H]2[C@]1(C)O |
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| InChI Identifier | InChI=1S/C16H22O7/c1-7(18)22-12-5-11(19)9-4-3-8-10(6-17)15(20)23-14(8)13(9)16(12,2)21/h9,11-14,17,19,21H,3-6H2,1-2H3/t9?,11-,12+,13+,14+,16-/m1/s1 |
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| InChI Key | XLZCIXWVVZTPFO-FZNQGVLCSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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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| Description | Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Naphthofurans |
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| Sub Class | Not Available |
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| Direct Parent | Naphthofurans |
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| Alternative Parents | |
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| Substituents | - Naphthofuran
- Dicarboxylic acid or derivatives
- 2-furanone
- Cyclitol or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Dihydrofuran
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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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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