Record Information |
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Version | 1.0 |
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Created at | 2021-11-12 23:56:26 UTC |
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Updated at | 2021-11-26 17:46:29 UTC |
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NP-MRD ID | NP0044195 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Nectrianolin A |
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Description | Nectrianolin A 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. Nectrianolin A is found in Nectria pseudotrichia. It was first documented in 2017 (Nanang Rudianto Ariefta et al.). Based on a literature review very few articles have been published on Nectrianolin A. |
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Structure | C[C@@H]1CCC=C(C)[C@@]1(C)CC\C(C)=C\[C@H](O)[C@]12O[C@H]1[C@H](O)C(CO)=CC2=O InChI=1S/C22H32O5/c1-13(8-9-21(4)14(2)6-5-7-15(21)3)10-17(24)22-18(25)11-16(12-23)19(26)20(22)27-22/h6,10-11,15,17,19-20,23-24,26H,5,7-9,12H2,1-4H3/b13-10+/t15-,17+,19-,20+,21-,22-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H32O5 |
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Average Mass | 376.4930 Da |
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Monoisotopic Mass | 376.22497 Da |
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IUPAC Name | (1S,5R,6S)-5-hydroxy-1-[(1S,2E)-1-hydroxy-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-yl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one |
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Traditional Name | (1S,5R,6S)-5-hydroxy-1-[(1S,2E)-1-hydroxy-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-en-1-yl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1CCC=C(C)[C@@]1(C)CC\C(C)=C\[C@H](O)[C@]12O[C@H]1[C@H](O)C(CO)=CC2=O |
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InChI Identifier | InChI=1S/C22H32O5/c1-13(8-9-21(4)14(2)6-5-7-15(21)3)10-17(24)22-18(25)11-16(12-23)19(26)20(22)27-22/h6,10-11,15,17,19-20,23-24,26H,5,7-9,12H2,1-4H3/b13-10+/t15-,17+,19-,20+,21-,22-/m1/s1 |
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InChI Key | SKKQGMOXFDDHJW-FIGLWHKKSA-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 NMR | 13C NMR Spectrum (1D, 50 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, Pyridine-d5, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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 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
- Cyclohexenone
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- 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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