Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 23:26:38 UTC |
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Updated at | 2022-09-04 23:26:38 UTC |
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NP-MRD ID | NP0203877 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (4e,4as,11ar)-4-[5-hydroxy-4-(hydroxymethyl)pent-3-en-1-ylidene]-7-methyl-11-methylidene-3h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-1-one |
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Description | (4E,4aS,11aR)-4-[5-hydroxy-4-(hydroxymethyl)pent-3-en-1-ylidene]-7-methyl-11-methylidene-1H,3H,4H,4aH,5H,6H,9H,10H,11H,11aH-cyclonona[c]pyran-1-one belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on (4E,4aS,11aR)-4-[5-hydroxy-4-(hydroxymethyl)pent-3-en-1-ylidene]-7-methyl-11-methylidene-1H,3H,4H,4aH,5H,6H,9H,10H,11H,11aH-cyclonona[c]pyran-1-one. |
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Structure | C\C1=C/CCC(=C)[C@H]2[C@H](CC1)\C(COC2=O)=C/CC=C(CO)CO InChI=1S/C20H28O4/c1-14-5-3-6-15(2)19-18(10-9-14)17(13-24-20(19)23)8-4-7-16(11-21)12-22/h5,7-8,18-19,21-22H,2-4,6,9-13H2,1H3/b14-5+,17-8-/t18-,19+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O4 |
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Average Mass | 332.4400 Da |
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Monoisotopic Mass | 332.19876 Da |
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IUPAC Name | (4E,4aS,11aR)-4-[5-hydroxy-4-(hydroxymethyl)pent-3-en-1-ylidene]-7-methyl-11-methylidene-1H,3H,4H,4aH,5H,6H,9H,10H,11H,11aH-cyclonona[c]pyran-1-one |
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Traditional Name | (4E,4aS,11aR)-4-[5-hydroxy-4-(hydroxymethyl)pent-3-en-1-ylidene]-7-methyl-11-methylidene-3H,4aH,5H,6H,9H,10H,11aH-cyclonona[c]pyran-1-one |
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CAS Registry Number | Not Available |
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SMILES | C\C1=C/CCC(=C)[C@H]2[C@H](CC1)\C(COC2=O)=C/CC=C(CO)CO |
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InChI Identifier | InChI=1S/C20H28O4/c1-14-5-3-6-15(2)19-18(10-9-14)17(13-24-20(19)23)8-4-7-16(11-21)12-22/h5,7-8,18-19,21-22H,2-4,6,9-13H2,1H3/b14-5+,17-8-/t18-,19+/m1/s1 |
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InChI Key | JOKXSQBLJTXDIX-XIDCNVQJSA-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 | Not Available |
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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
- Bicyclic monoterpenoid
- Monoterpenoid
- Fatty alcohol
- Delta valerolactone
- Delta_valerolactone
- Fatty acyl
- Oxane
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organooxygen 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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