Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 20:27:23 UTC |
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Updated at | 2022-09-11 20:27:24 UTC |
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NP-MRD ID | NP0319434 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-hydroxy-5-{4-hydroxy-7-methoxy-2,3,8-trimethyl-6,9-dioxo-2h-naphtho[1,2-b]furan-3-yl}-2-methylpent-2-enoic acid |
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Description | 5-Hydroxy-5-{4-hydroxy-7-methoxy-2,3,8-trimethyl-6,9-dioxo-2H,3H,6H,9H-naphtho[1,2-b]furan-3-yl}-2-methylpent-2-enoic acid 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. It was first documented in 2002 (PMID: 31593387). Based on a literature review a significant number of articles have been published on 5-hydroxy-5-{4-hydroxy-7-methoxy-2,3,8-trimethyl-6,9-dioxo-2H,3H,6H,9H-naphtho[1,2-b]furan-3-yl}-2-methylpent-2-enoic acid (PMID: 27253005) (PMID: 27583328) (PMID: 36127157) (PMID: 36127156). |
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Structure | COC1=C(C)C(=O)C2=C(C=C(O)C3=C2OC(C)C3(C)C(O)CC=C(C)C(O)=O)C1=O InChI=1S/C22H24O8/c1-9(21(27)28)6-7-14(24)22(4)11(3)30-20-15-12(8-13(23)16(20)22)18(26)19(29-5)10(2)17(15)25/h6,8,11,14,23-24H,7H2,1-5H3,(H,27,28) |
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Synonyms | Value | Source |
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5-Hydroxy-5-{4-hydroxy-7-methoxy-2,3,8-trimethyl-6,9-dioxo-2H,3H,6H,9H-naphtho[1,2-b]furan-3-yl}-2-methylpent-2-enoate | Generator |
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Chemical Formula | C22H24O8 |
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Average Mass | 416.4260 Da |
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Monoisotopic Mass | 416.14712 Da |
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IUPAC Name | 5-hydroxy-5-{4-hydroxy-7-methoxy-2,3,8-trimethyl-6,9-dioxo-2H,3H,6H,9H-naphtho[1,2-b]furan-3-yl}-2-methylpent-2-enoic acid |
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Traditional Name | 5-hydroxy-5-{4-hydroxy-7-methoxy-2,3,8-trimethyl-6,9-dioxo-2H-naphtho[1,2-b]furan-3-yl}-2-methylpent-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(C)C(=O)C2=C(C=C(O)C3=C2OC(C)C3(C)C(O)CC=C(C)C(O)=O)C1=O |
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InChI Identifier | InChI=1S/C22H24O8/c1-9(21(27)28)6-7-14(24)22(4)11(3)30-20-15-12(8-13(23)16(20)22)18(26)19(29-5)10(2)17(15)25/h6,8,11,14,23-24H,7H2,1-5H3,(H,27,28) |
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InChI Key | JJZAZDAEVNRFGT-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 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
- Naphthoquinone
- Naphthalene
- Coumaran
- Quinone
- Medium-chain fatty acid
- Aryl ketone
- Alkyl aryl ether
- Branched fatty acid
- Heterocyclic fatty acid
- Hydroxy fatty acid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Methyl-branched fatty acid
- Fatty acid
- Fatty acyl
- Benzenoid
- Unsaturated fatty acid
- Vinylogous ester
- Secondary alcohol
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Oxacycle
- Ether
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- 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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