| Record Information |
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| Version | 2.0 |
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| Created at | 2024-05-30 14:08:37 UTC |
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| Updated at | 2025-02-11 15:47:35 UTC |
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| NP-MRD ID | NP0333320 |
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| Natural Product DOI | https://doi.org/10.57994/2678 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | peniapyrone G |
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| Description | Peniapyrone G belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on peniapyrone G. |
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| Structure | [H][C@@]12C[C@H](O)[C@@H](CO)[C@]1(C)C1=C(O2)C=C(C)OC1=O InChI=1S/C13H16O5/c1-6-3-9-11(12(16)17-6)13(2)7(5-14)8(15)4-10(13)18-9/h3,7-8,10,14-15H,4-5H2,1-2H3/t7-,8+,10-,13+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C13H16O5 |
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| Average Mass | 252.2660 Da |
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| Monoisotopic Mass | 252.09977 Da |
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| IUPAC Name | (2R,3R,4S,6R)-4-hydroxy-3-(hydroxymethyl)-2,10-dimethyl-7,11-dioxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9-dien-12-one |
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| Traditional Name | (2R,3R,4S,6R)-4-hydroxy-3-(hydroxymethyl)-2,10-dimethyl-7,11-dioxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9-dien-12-one |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12C[C@H](O)[C@@H](CO)[C@]1(C)C1=C(O2)C=C(C)OC1=O |
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| InChI Identifier | InChI=1S/C13H16O5/c1-6-3-9-11(12(16)17-6)13(2)7(5-14)8(15)4-10(13)18-9/h3,7-8,10,14-15H,4-5H2,1-2H3/t7-,8+,10-,13+/m1/s1 |
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| InChI Key | ODMFEPNTZJWXEE-HUZBHQLSSA-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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| NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | baiy@iae.ac.cn | Institute of Applied Ecology, Chinese Academy of Sciences | Yan Bai | 2024-05-30 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | baiy@iae.ac.cn | Institute of Applied Ecology, Chinese Academy of Sciences | Yan Bai | 2024-05-30 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | baiy@iae.ac.cn | Institute of Applied Ecology, Chinese Academy of Sciences | Yan Bai | 2024-05-30 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | baiy@iae.ac.cn | Institute of Applied Ecology, Chinese Academy of Sciences | Yan Bai | 2024-05-30 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | baiy@iae.ac.cn | Institute of Applied Ecology, Chinese Academy of Sciences | Yan Bai | 2024-05-30 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | baiy@iae.ac.cn | Institute of Applied Ecology, Chinese Academy of Sciences | Yan Bai | 2024-05-30 | 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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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 1H NMR Spectrum (1D, 600.133705802, C2D6OS, simulated) | baiy@iae.ac.cn | Institute of Applied Ecology, Chinese Academy of Sciences | Yan Bai | 2024-05-30 | View Spectrum |
| | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Penicillium brefeldianum F4a | | |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
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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 alcohols |
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| Direct Parent | Fatty alcohols |
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| Alternative Parents | |
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| Substituents | - Fatty alcohol
- Pyranone
- Fatty acid ester
- Alkyl aryl ether
- Pyran
- Heteroaromatic compound
- Vinylogous ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Enol ester
- Dihydrofuran
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- 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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