Record Information |
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Version | 2.0 |
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Created at | 2024-02-24 08:13:03 UTC |
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Updated at | 2024-09-03 04:19:39 UTC |
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NP-MRD ID | NP0332569 |
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Natural Product DOI | https://doi.org/10.57994/1828 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Goniofupyrone B |
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Description | Goniofupyrone B belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review very few articles have been published on Goniofupyrone B. |
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Structure | [H]C1([H])C2([H])CC(=O)OC1([H])[C@@]([H])(O2)C([H])(O)C1=CC=CC=C1 InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)13(16-9)12(15)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9?,10?,12?,13-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C13H14O4 |
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Average Mass | 234.2510 Da |
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Monoisotopic Mass | 234.08921 Da |
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IUPAC Name | (7S)-7-[hydroxy(phenyl)methyl]-2,6-dioxabicyclo[3.2.1]octan-3-one |
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Traditional Name | (7S)-7-[hydroxy(phenyl)methyl]-2,6-dioxabicyclo[3.2.1]octan-3-one |
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CAS Registry Number | Not Available |
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SMILES | [H]C1([H])C2([H])CC(=O)OC1([H])[C@@]([H])(O2)C([H])(O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)13(16-9)12(15)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9?,10?,12?,13-/m1/s1 |
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InChI Key | MSCFRJKAIKPXQQ-DSQIYCGISA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D_DEPT NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | Not Available | Atta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM) | Nor Nadirah Binti Abdullah | 2024-05-02 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | Not Available | Atta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM) | Nor Nadirah Binti Abdullah | 2024-02-24 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | Not Available | Atta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM) | Nor Nadirah Binti Abdullah | 2024-02-24 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | Not Available | Atta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM) | Nor Nadirah Binti Abdullah | 2024-02-24 | View Spectrum | HMQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | Not Available | Atta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM) | Nor Nadirah Binti Abdullah | 2024-02-24 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | Not Available | Atta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM) | Nor Nadirah Binti Abdullah | 2024-02-24 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | Not Available | Atta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM) | Nor Nadirah Binti Abdullah | 2024-02-24 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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lanceolatus | | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohol esters |
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Direct Parent | Fatty alcohol esters |
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Alternative Parents | |
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Substituents | - Fatty alcohol ester
- Delta_valerolactone
- Fatty acid ester
- Dioxepane
- Delta valerolactone
- 1,4-dioxepane
- Benzenoid
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Tetrahydrofuran
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic alcohol
- 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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