Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 06:41:19 UTC |
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Updated at | 2022-09-12 06:41:20 UTC |
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NP-MRD ID | NP0325715 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-(6-{5-ethyl-3,4-dihydroxy-3a,4-dimethyl-tetrahydrofuro[2,3-b]furan-2-yl}hexa-1,3,5-trien-1-yl)-2,3,3,7-tetramethyl-2h-furo[3,2-c]pyran-4-one |
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Description | 6-(6-{5-Ethyl-3,4-dihydroxy-3a,4-dimethyl-hexahydrofuro[2,3-b]furan-2-yl}hexa-1,3,5-trien-1-yl)-2,3,3,7-tetramethyl-2H,3H,4H-furo[3,2-c]pyran-4-one belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on 6-(6-{5-ethyl-3,4-dihydroxy-3a,4-dimethyl-hexahydrofuro[2,3-b]furan-2-yl}hexa-1,3,5-trien-1-yl)-2,3,3,7-tetramethyl-2H,3H,4H-furo[3,2-c]pyran-4-one. |
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Structure | CCC1OC2OC(C=CC=CC=CC3=C(C)C4=C(C(=O)O3)C(C)(C)C(C)O4)C(O)C2(C)C1(C)O InChI=1S/C27H36O7/c1-8-19-27(7,30)26(6)22(28)18(33-24(26)34-19)14-12-10-9-11-13-17-15(2)21-20(23(29)32-17)25(4,5)16(3)31-21/h9-14,16,18-19,22,24,28,30H,8H2,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C27H36O7 |
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Average Mass | 472.5780 Da |
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Monoisotopic Mass | 472.24610 Da |
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IUPAC Name | 6-(6-{5-ethyl-3,4-dihydroxy-3a,4-dimethyl-hexahydrofuro[2,3-b]furan-2-yl}hexa-1,3,5-trien-1-yl)-2,3,3,7-tetramethyl-2H,3H,4H-furo[3,2-c]pyran-4-one |
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Traditional Name | 6-(6-{5-ethyl-3,4-dihydroxy-3a,4-dimethyl-tetrahydrofuro[2,3-b]furan-2-yl}hexa-1,3,5-trien-1-yl)-2,3,3,7-tetramethyl-2H-furo[3,2-c]pyran-4-one |
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CAS Registry Number | Not Available |
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SMILES | CCC1OC2OC(C=CC=CC=CC3=C(C)C4=C(C(=O)O3)C(C)(C)C(C)O4)C(O)C2(C)C1(C)O |
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InChI Identifier | InChI=1S/C27H36O7/c1-8-19-27(7,30)26(6)22(28)18(33-24(26)34-19)14-12-10-9-11-13-17-15(2)21-20(23(29)32-17)25(4,5)16(3)31-21/h9-14,16,18-19,22,24,28,30H,8H2,1-7H3 |
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InChI Key | XEVKZSAFNVBSSK-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, 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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Furofurans |
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Sub Class | Not Available |
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Direct Parent | Furofurans |
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Alternative Parents | |
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Substituents | - Furofuran
- Pyranone
- Alkyl aryl ether
- Pyran
- Monosaccharide
- Heteroaromatic compound
- Vinylogous ester
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Lactone
- Oxacycle
- Ether
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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