Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 03:36:47 UTC |
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Updated at | 2022-09-12 03:36:48 UTC |
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NP-MRD ID | NP0323891 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (7ar,8r,9s)-3,9-dihydroxy-6,6,8-trimethyl-3h,5h,7h,7ah,8h,9h-azuleno[5,6-c]furan-1-one |
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Description | Subvellerolactone A belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. (7ar,8r,9s)-3,9-dihydroxy-6,6,8-trimethyl-3h,5h,7h,7ah,8h,9h-azuleno[5,6-c]furan-1-one is found in Lactifluus subvellereus. It was first documented in 2002 (PMID: 31593387). Based on a literature review a significant number of articles have been published on Subvellerolactone A (PMID: 27253005) (PMID: 27583328) (PMID: 36127157) (PMID: 36127156). |
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Structure | C[C@@H]1[C@H]2CC(C)(C)CC2=CC2=C([C@H]1O)C(=O)OC2O InChI=1S/C15H20O4/c1-7-10-6-15(2,3)5-8(10)4-9-11(12(7)16)14(18)19-13(9)17/h4,7,10,12-13,16-17H,5-6H2,1-3H3/t7-,10-,12+,13?/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O4 |
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Average Mass | 264.3210 Da |
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Monoisotopic Mass | 264.13616 Da |
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IUPAC Name | (7aR,8R,9S)-3,9-dihydroxy-6,6,8-trimethyl-1H,3H,5H,6H,7H,7aH,8H,9H-azuleno[5,6-c]furan-1-one |
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Traditional Name | (7aR,8R,9S)-3,9-dihydroxy-6,6,8-trimethyl-3H,5H,7H,7aH,8H,9H-azuleno[5,6-c]furan-1-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1[C@H]2CC(C)(C)CC2=CC2=C([C@H]1O)C(=O)OC2O |
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InChI Identifier | InChI=1S/C15H20O4/c1-7-10-6-15(2,3)5-8(10)4-9-11(12(7)16)14(18)19-13(9)17/h4,7,10,12-13,16-17H,5-6H2,1-3H3/t7-,10-,12+,13?/m1/s1 |
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InChI Key | YTGWVJSSFKXOEQ-LCGBYXHXSA-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 butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dihydrofurans |
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Sub Class | Furanones |
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Direct Parent | Butenolides |
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Alternative Parents | |
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Substituents | - 2-furanone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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