Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 00:13:56 UTC |
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Updated at | 2022-09-04 00:13:56 UTC |
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NP-MRD ID | NP0184963 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,3s,5r,8s,10s,11s,12s,13s,15s)-5-(furan-3-yl)-10,12-dihydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.0²,¹¹.0³,⁸.0¹³,¹⁵]heptadecane-7,17-dione |
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Description | (1S,2S,3S,5R,8S,10S,11S,12S,13S,15S)-5-(furan-3-yl)-10,12-dihydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.0²,¹¹.0³,⁸.0¹³,¹⁵]Heptadecane-7,17-dione belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1s,2s,3s,5r,8s,10s,11s,12s,13s,15s)-5-(furan-3-yl)-10,12-dihydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.0²,¹¹.0³,⁸.0¹³,¹⁵]heptadecane-7,17-dione is found in Arcangelisia flava. Based on a literature review very few articles have been published on (1S,2S,3S,5R,8S,10S,11S,12S,13S,15S)-5-(furan-3-yl)-10,12-dihydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.0²,¹¹.0³,⁸.0¹³,¹⁵]Heptadecane-7,17-dione. |
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Structure | C[C@@]12C[C@@H](OC(=O)[C@H]1C[C@H](O)[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21)C1=COC=C1 InChI=1S/C20H22O8/c1-18-6-10(8-3-4-25-7-8)26-16(22)9(18)5-11(21)19(2)14(18)12-13-15(27-13)20(19,24)17(23)28-12/h3-4,7,9-15,21,24H,5-6H2,1-2H3/t9-,10-,11+,12-,13+,14+,15+,18-,19-,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H22O8 |
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Average Mass | 390.3880 Da |
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Monoisotopic Mass | 390.13147 Da |
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IUPAC Name | (1S,2S,3S,5R,8S,10S,11S,12S,13S,15S)-5-(furan-3-yl)-10,12-dihydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.0^{2,11}.0^{3,8}.0^{13,15}]heptadecane-7,17-dione |
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Traditional Name | (1S,2S,3S,5R,8S,10S,11S,12S,13S,15S)-5-(furan-3-yl)-10,12-dihydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.0^{2,11}.0^{3,8}.0^{13,15}]heptadecane-7,17-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@@]12C[C@@H](OC(=O)[C@H]1C[C@H](O)[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21)C1=COC=C1 |
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InChI Identifier | InChI=1S/C20H22O8/c1-18-6-10(8-3-4-25-7-8)26-16(22)9(18)5-11(21)19(2)14(18)12-13-15(27-13)20(19,24)17(23)28-12/h3-4,7,9-15,21,24H,5-6H2,1-2H3/t9-,10-,11+,12-,13+,14+,15+,18-,19-,20+/m1/s1 |
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InChI Key | FLRGNOFPZHOVBJ-HAJIUMPOSA-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 naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five 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 | Naphthopyrans |
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Sub Class | Not Available |
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Direct Parent | Naphthopyrans |
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Alternative Parents | |
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Substituents | - Naphthopyran
- Naphthalene
- 1,4-dioxepane
- Delta valerolactone
- Dioxepane
- Delta_valerolactone
- Oxepane
- Pyran
- Oxane
- Dicarboxylic acid or derivatives
- Heteroaromatic compound
- Tertiary alcohol
- Cyclic alcohol
- Furan
- Secondary alcohol
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Dialkyl ether
- Ether
- Oxirane
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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