Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 17:56:48 UTC |
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Updated at | 2022-04-28 17:56:48 UTC |
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NP-MRD ID | NP0072626 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(14R,15)-Epoxyvibsanin |
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Description | 3-Methyl-2-butenoic acid (E)-2-[(1S)-2alpha-methyl-2-[2-[(2R)-3,3-dimethyloxirane-2alpha-yl]ethyl]-5-(hydroxymethyl)-6-oxo-7beta-acetonyl-4-cycloheptene-1alpha-yl]ethenyl ester belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. (+)-(14R,15)-Epoxyvibsanin is found in Viburnum odoratissimum. Based on a literature review very few articles have been published on 3-Methyl-2-butenoic acid (E)-2-[(1S)-2alpha-methyl-2-[2-[(2R)-3,3-dimethyloxirane-2alpha-yl]ethyl]-5-(hydroxymethyl)-6-oxo-7beta-acetonyl-4-cycloheptene-1alpha-yl]ethenyl ester. |
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Structure | CC(=O)C[C@H]1[C@H](\C=C\OC(=O)C=C(C)C)[C@@](C)(CC[C@H]2OC2(C)C)CC=C(CO)C1=O InChI=1S/C25H36O6/c1-16(2)13-22(28)30-12-9-20-19(14-17(3)27)23(29)18(15-26)7-10-25(20,6)11-8-21-24(4,5)31-21/h7,9,12-13,19-21,26H,8,10-11,14-15H2,1-6H3/b12-9+/t19-,20-,21+,25+/m0/s1 |
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Synonyms | Value | Source |
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3-Methyl-2-butenoate (e)-2-[(1S)-2a-methyl-2-[2-[(2R)-3,3-dimethyloxirane-2a-yl]ethyl]-5-(hydroxymethyl)-6-oxo-7b-acetonyl-4-cycloheptene-1a-yl]ethenyl ester | Generator | 3-Methyl-2-butenoate (e)-2-[(1S)-2alpha-methyl-2-[2-[(2R)-3,3-dimethyloxirane-2alpha-yl]ethyl]-5-(hydroxymethyl)-6-oxo-7beta-acetonyl-4-cycloheptene-1alpha-yl]ethenyl ester | Generator | 3-Methyl-2-butenoate (e)-2-[(1S)-2α-methyl-2-[2-[(2R)-3,3-dimethyloxirane-2α-yl]ethyl]-5-(hydroxymethyl)-6-oxo-7β-acetonyl-4-cycloheptene-1α-yl]ethenyl ester | Generator | 3-Methyl-2-butenoic acid (e)-2-[(1S)-2a-methyl-2-[2-[(2R)-3,3-dimethyloxirane-2a-yl]ethyl]-5-(hydroxymethyl)-6-oxo-7b-acetonyl-4-cycloheptene-1a-yl]ethenyl ester | Generator | 3-Methyl-2-butenoic acid (e)-2-[(1S)-2α-methyl-2-[2-[(2R)-3,3-dimethyloxirane-2α-yl]ethyl]-5-(hydroxymethyl)-6-oxo-7β-acetonyl-4-cycloheptene-1α-yl]ethenyl ester | Generator |
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Chemical Formula | C25H36O6 |
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Average Mass | 432.5570 Da |
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Monoisotopic Mass | 432.25119 Da |
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IUPAC Name | (E)-2-[(1S,2S,7S)-2-{2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl}-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate |
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Traditional Name | (E)-2-[(1S,2S,7S)-2-{2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl}-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl 3-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C[C@H]1[C@H](\C=C\OC(=O)C=C(C)C)[C@@](C)(CC[C@H]2OC2(C)C)CC=C(CO)C1=O |
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InChI Identifier | InChI=1S/C25H36O6/c1-16(2)13-22(28)30-12-9-20-19(14-17(3)27)23(29)18(15-26)7-10-25(20,6)11-8-21-24(4,5)31-21/h7,9,12-13,19-21,26H,8,10-11,14-15H2,1-6H3/b12-9+/t19-,20-,21+,25+/m0/s1 |
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InChI Key | LGHYIEHTLNHNER-LMBGYOBZSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. |
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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 | Monoterpenoids |
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Direct Parent | Monocyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Monocyclic monoterpenoid
- Fatty acid ester
- Fatty acyl
- Enol ester
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Cyclic ketone
- Carboxylic acid ester
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Dialkyl ether
- Monocarboxylic acid or derivatives
- Oxirane
- Ether
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Organic oxide
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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