Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 13:06:45 UTC |
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Updated at | 2022-09-11 13:06:45 UTC |
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NP-MRD ID | NP0314809 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-hydroxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradecan-14-yl 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate |
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Description | 4-Hydroxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]Tetradecan-14-yl 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate 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. 4-hydroxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]tetradecan-14-yl 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate is found in Pestalotiopsis photiniae. Based on a literature review very few articles have been published on 4-hydroxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0¹,³.0⁴,⁸]Tetradecan-14-yl 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate. |
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Structure | CCCCCCC(CO)C=C(C)C(O)C(C)C(=O)OC1CCC(C)C2(C)CC3C(C)COC3(O)C3OC123 InChI=1S/C30H50O7/c1-7-8-9-10-11-22(16-31)14-18(2)25(32)21(5)26(33)36-24-13-12-20(4)28(6)15-23-19(3)17-35-30(23,34)27-29(24,28)37-27/h14,19-25,27,31-32,34H,7-13,15-17H2,1-6H3 |
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Synonyms | Value | Source |
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4-Hydroxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0,.0,]tetradecan-14-yl 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoic acid | Generator |
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Chemical Formula | C30H50O7 |
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Average Mass | 522.7230 Da |
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Monoisotopic Mass | 522.35565 Da |
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IUPAC Name | 4-hydroxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0^{1,3}.0^{4,8}]tetradecan-14-yl 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate |
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Traditional Name | 4-hydroxy-7,10,11-trimethyl-2,5-dioxatetracyclo[8.4.0.0^{1,3}.0^{4,8}]tetradecan-14-yl 3-hydroxy-6-(hydroxymethyl)-2,4-dimethyldodec-4-enoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCC(CO)C=C(C)C(O)C(C)C(=O)OC1CCC(C)C2(C)CC3C(C)COC3(O)C3OC123 |
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InChI Identifier | InChI=1S/C30H50O7/c1-7-8-9-10-11-22(16-31)14-18(2)25(32)21(5)26(33)36-24-13-12-20(4)28(6)15-23-19(3)17-35-30(23,34)27-29(24,28)37-27/h14,19-25,27,31-32,34H,7-13,15-17H2,1-6H3 |
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InChI Key | GJDKYLNVBUNHAU-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 | |
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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
- Fatty alcohol
- Beta-hydroxy acid
- Fatty acid ester
- Oxepane
- Hydroxy acid
- Fatty acyl
- Cyclic alcohol
- Tetrahydrofuran
- Secondary alcohol
- Carboxylic acid ester
- Hemiacetal
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Primary 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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