Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 09:52:49 UTC |
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Updated at | 2022-09-08 09:52:49 UTC |
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NP-MRD ID | NP0265778 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {4a-hydroxy-6,6,7b-trimethyl-4-oxo-1h,2h,5h,7h,7ah-cyclobuta[e]inden-3-yl}methyl octadec-9-enoate |
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Description | {4A-hydroxy-6,6,7b-trimethyl-4-oxo-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-3-yl}methyl octadec-9-enoate belongs to the class of organic compounds known as illudanes and illudins. These are sesquiterpenoids containing either the illudane moiety (based on a 3,6,6,7b-tetramethyl-decahydro-1H-cyclobuta[e]indene ring system), the illudin moiety (2',2',4',6'-tetramethyl-octahydrospiro[cyclopropane-1,5'-indene]), or a derivative thereof. {4a-hydroxy-6,6,7b-trimethyl-4-oxo-1h,2h,5h,7h,7ah-cyclobuta[e]inden-3-yl}methyl octadec-9-enoate is found in Lactarius atlanticus. Based on a literature review very few articles have been published on {4a-hydroxy-6,6,7b-trimethyl-4-oxo-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-3-yl}methyl octadec-9-enoate. |
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Structure | CCCCCCCCC=CCCCCCCCC(=O)OCC1=C2CCC2(C)C2CC(C)(C)CC2(O)C1=O InChI=1S/C33H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(34)37-24-26-27-21-22-32(27,4)28-23-31(2,3)25-33(28,36)30(26)35/h12-13,28,36H,5-11,14-25H2,1-4H3 |
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Synonyms | Value | Source |
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{4a-hydroxy-6,6,7b-trimethyl-4-oxo-1H,2H,4H,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-3-yl}methyl octadec-9-enoic acid | Generator |
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Chemical Formula | C33H54O4 |
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Average Mass | 514.7910 Da |
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Monoisotopic Mass | 514.40221 Da |
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IUPAC Name | {4a-hydroxy-6,6,7b-trimethyl-4-oxo-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-3-yl}methyl octadec-9-enoate |
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Traditional Name | {4a-hydroxy-6,6,7b-trimethyl-4-oxo-1H,2H,5H,7H,7aH-cyclobuta[e]inden-3-yl}methyl octadec-9-enoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCC=CCCCCCCCC(=O)OCC1=C2CCC2(C)C2CC(C)(C)CC2(O)C1=O |
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InChI Identifier | InChI=1S/C33H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(34)37-24-26-27-21-22-32(27,4)28-23-31(2,3)25-33(28,36)30(26)35/h12-13,28,36H,5-11,14-25H2,1-4H3 |
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InChI Key | JVABFUZCISHUFC-UHFFFAOYSA-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 illudanes and illudins. These are sesquiterpenoids containing either the illudane moiety (based on a 3,6,6,7b-tetramethyl-decahydro-1H-cyclobuta[e]indene ring system), the illudin moiety (2',2',4',6'-tetramethyl-octahydrospiro[cyclopropane-1,5'-indene]), or a derivative thereof. |
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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 | Sesquiterpenoids |
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Direct Parent | Illudanes and illudins |
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Alternative Parents | |
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Substituents | - Illudane sesquiterpenoid
- Fatty acid ester
- Cyclohexenone
- Fatty acyl
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organooxygen compound
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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