Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 03:00:09 UTC |
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Updated at | 2022-09-08 03:00:10 UTC |
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NP-MRD ID | NP0260750 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {4-[(acetyloxy)methyl]-10,11-dimethyl-3-oxotricyclo[5.3.1.0¹,⁵]undec-4-en-11-yl}methyl 3-hydroxy-3-methylbutanoate |
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Description | {4-[(Acetyloxy)methyl]-10,11-dimethyl-3-oxotricyclo[5.3.1.0¹,⁵]Undec-4-en-11-yl}methyl 3-hydroxy-3-methylbutanoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. {4-[(acetyloxy)methyl]-10,11-dimethyl-3-oxotricyclo[5.3.1.0¹,⁵]undec-4-en-11-yl}methyl 3-hydroxy-3-methylbutanoate is found in Moscharia pinnatifida. {4-[(Acetyloxy)methyl]-10,11-dimethyl-3-oxotricyclo[5.3.1.0¹,⁵]Undec-4-en-11-yl}methyl 3-hydroxy-3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CCC2CC3=C(COC(C)=O)C(=O)CC13C2(C)COC(=O)CC(C)(C)O InChI=1S/C22H32O6/c1-13-6-7-15-8-17-16(11-27-14(2)23)18(24)9-22(13,17)21(15,5)12-28-19(25)10-20(3,4)26/h13,15,26H,6-12H2,1-5H3 |
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Synonyms | Value | Source |
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{4-[(acetyloxy)methyl]-10,11-dimethyl-3-oxotricyclo[5.3.1.0,]undec-4-en-11-yl}methyl 3-hydroxy-3-methylbutanoic acid | Generator | {4-[(acetyloxy)methyl]-10,11-dimethyl-3-oxotricyclo[5.3.1.0¹,⁵]undec-4-en-11-yl}methyl 3-hydroxy-3-methylbutanoic acid | Generator |
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Chemical Formula | C22H32O6 |
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Average Mass | 392.4920 Da |
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Monoisotopic Mass | 392.21989 Da |
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IUPAC Name | {4-[(acetyloxy)methyl]-10,11-dimethyl-3-oxotricyclo[5.3.1.0¹,⁵]undec-4-en-11-yl}methyl 3-hydroxy-3-methylbutanoate |
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Traditional Name | {4-[(acetyloxy)methyl]-10,11-dimethyl-3-oxotricyclo[5.3.1.0¹,⁵]undec-4-en-11-yl}methyl 3-hydroxy-3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC2CC3=C(COC(C)=O)C(=O)CC13C2(C)COC(=O)CC(C)(C)O |
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InChI Identifier | InChI=1S/C22H32O6/c1-13-6-7-15-8-17-16(11-27-14(2)23)18(24)9-22(13,17)21(15,5)12-28-19(25)10-20(3,4)26/h13,15,26H,6-12H2,1-5H3 |
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InChI Key | XCMNSLBHRIFFJX-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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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 | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Patchoulane sesquiterpenoid
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Tertiary alcohol
- Carboxylic acid ester
- Ketone
- Cyclic ketone
- Carboxylic acid derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- 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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