Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 19:41:18 UTC |
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Updated at | 2022-09-02 19:41:19 UTC |
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NP-MRD ID | NP0161501 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-hydroxy-15-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 3-methylbutanoate |
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Description | 3-Hydroxy-15-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-7-yl 3-methylbutanoate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. 3-hydroxy-15-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl 3-methylbutanoate is found in Toona sinensis. Based on a literature review very few articles have been published on 3-hydroxy-15-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-7-yl 3-methylbutanoate. |
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Structure | COC1OC(CC1C1CCC23CC12CCC1C2(C)CCC(OC(=O)CC(C)C)C(C)(C)C2CC(O)C31C)C(O)C(C)(O)CO InChI=1S/C36H60O8/c1-20(2)15-28(39)44-27-11-12-32(5)24-10-13-35-18-36(35,34(24,7)26(38)17-25(32)31(27,3)4)14-9-22(35)21-16-23(43-30(21)42-8)29(40)33(6,41)19-37/h20-27,29-30,37-38,40-41H,9-19H2,1-8H3 |
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Synonyms | Value | Source |
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3-Hydroxy-15-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0,.0,.0,]octadecan-7-yl 3-methylbutanoic acid | Generator |
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Chemical Formula | C36H60O8 |
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Average Mass | 620.8680 Da |
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Monoisotopic Mass | 620.42882 Da |
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IUPAC Name | 3-hydroxy-15-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-7-yl 3-methylbutanoate |
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Traditional Name | 3-hydroxy-15-[2-methoxy-5-(1,2,3-trihydroxy-2-methylpropyl)oxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-7-yl 3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | COC1OC(CC1C1CCC23CC12CCC1C2(C)CCC(OC(=O)CC(C)C)C(C)(C)C2CC(O)C31C)C(O)C(C)(O)CO |
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InChI Identifier | InChI=1S/C36H60O8/c1-20(2)15-28(39)44-27-11-12-32(5)24-10-13-35-18-36(35,34(24,7)26(38)17-25(32)31(27,3)4)14-9-22(35)21-16-23(43-30(21)42-8)29(40)33(6,41)19-37/h20-27,29-30,37-38,40-41H,9-19H2,1-8H3 |
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InChI Key | GSLZTOKNJMDUMN-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 limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. |
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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 | Triterpenoids |
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Direct Parent | Limonoids |
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Alternative Parents | |
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Substituents | - Limonoid skeleton
- 24-hydroxysteroid
- Hydroxy bile acid, alcohol, or derivatives
- Monohydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- Steroid ester
- Steroid
- Fatty acid ester
- Fatty acyl
- Cyclic alcohol
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Primary 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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