Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 20:05:04 UTC |
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Updated at | 2022-09-05 20:05:05 UTC |
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NP-MRD ID | NP0219172 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-[(2r,3s,4e,6s,7r,8s,10s)-3,7-dihydroxy-4,6,8,10-tetramethyldodec-4-en-2-yl]-4-hydroxy-3-methylpyran-2-one |
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Description | Pestalotiotone A belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on Pestalotiotone A. |
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Structure | CC[C@H](C)C[C@H](C)[C@@H](O)[C@@H](C)\C=C(/C)[C@@H](O)[C@@H](C)C1=CC(O)=C(C)C(=O)O1 InChI=1S/C22H36O5/c1-8-12(2)9-13(3)20(24)14(4)10-15(5)21(25)17(7)19-11-18(23)16(6)22(26)27-19/h10-14,17,20-21,23-25H,8-9H2,1-7H3/b15-10+/t12-,13-,14-,17-,20+,21+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H36O5 |
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Average Mass | 380.5250 Da |
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Monoisotopic Mass | 380.25627 Da |
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IUPAC Name | 6-[(2R,3S,4E,6S,7R,8S,10S)-3,7-dihydroxy-4,6,8,10-tetramethyldodec-4-en-2-yl]-4-hydroxy-3-methyl-2H-pyran-2-one |
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Traditional Name | 6-[(2R,3S,4E,6S,7R,8S,10S)-3,7-dihydroxy-4,6,8,10-tetramethyldodec-4-en-2-yl]-4-hydroxy-3-methylpyran-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC[C@H](C)C[C@H](C)[C@@H](O)[C@@H](C)\C=C(/C)[C@@H](O)[C@@H](C)C1=CC(O)=C(C)C(=O)O1 |
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InChI Identifier | InChI=1S/C22H36O5/c1-8-12(2)9-13(3)20(24)14(4)10-15(5)21(25)17(7)19-11-18(23)16(6)22(26)27-19/h10-14,17,20-21,23-25H,8-9H2,1-7H3/b15-10+/t12-,13-,14-,17-,20+,21+/m0/s1 |
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InChI Key | HKDIFJFYZMZJPA-MNCKKETGSA-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 terpene lactones. These are prenol lipids containing a lactone ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Sesquiterpenoid
- Fatty alcohol
- Pyranone
- Fatty acyl
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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