| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 11:28:39 UTC |
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| Updated at | 2022-09-08 11:28:39 UTC |
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| NP-MRD ID | NP0266879 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (4s,5r)-4-hydroxy-5-[(3e,5r)-5-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-5-methyloxolan-2-one |
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| Description | (4S,5R)-4-hydroxy-5-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-5-methyloxolan-2-one belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (4s,5r)-4-hydroxy-5-[(3e,5r)-5-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-5-methyloxolan-2-one is found in Mutisia friesiana. Based on a literature review very few articles have been published on (4S,5R)-4-hydroxy-5-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-5-methyloxolan-2-one. |
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| Structure | CC(C)=CC[C@@H](O)C(\C)=C\CC[C@@]1(C)OC(=O)C[C@@H]1O InChI=1S/C16H26O4/c1-11(2)7-8-13(17)12(3)6-5-9-16(4)14(18)10-15(19)20-16/h6-7,13-14,17-18H,5,8-10H2,1-4H3/b12-6+/t13-,14+,16-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C16H26O4 |
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| Average Mass | 282.3800 Da |
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| Monoisotopic Mass | 282.18311 Da |
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| IUPAC Name | (4S,5R)-4-hydroxy-5-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-5-methyloxolan-2-one |
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| Traditional Name | (4S,5R)-4-hydroxy-5-[(3E,5R)-5-hydroxy-4,8-dimethylnona-3,7-dien-1-yl]-5-methyloxolan-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)=CC[C@@H](O)C(\C)=C\CC[C@@]1(C)OC(=O)C[C@@H]1O |
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| InChI Identifier | InChI=1S/C16H26O4/c1-11(2)7-8-13(17)12(3)6-5-9-16(4)14(18)10-15(19)20-16/h6-7,13-14,17-18H,5,8-10H2,1-4H3/b12-6+/t13-,14+,16-/m1/s1 |
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| InChI Key | MHJUERMCLHZDTI-KGDOCWNVSA-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 terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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| Direct Parent | Terpene lactones |
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| Alternative Parents | |
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| Substituents | - Terpene lactone
- Monocyclic monoterpenoid
- Monoterpenoid
- Fatty alcohol
- Fatty acyl
- Gamma butyrolactone
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Carbonyl group
- 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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