Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 18:12:31 UTC |
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Updated at | 2022-04-28 18:12:31 UTC |
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NP-MRD ID | NP0072934 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Hedychilactone C |
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Description | (3E)-3-{2-[(1R,3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-4-oxo-decahydronaphthalen-1-yl]ethylidene}oxolan-2-one belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. (+)-Hedychilactone C is found in Hedychium coronarium and Hedychium coronarium KOEN. . Based on a literature review very few articles have been published on (3E)-3-{2-[(1R,3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-4-oxo-decahydronaphthalen-1-yl]ethylidene}oxolan-2-one. |
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Structure | CC1(C)CCC[C@]2(C)[C@@H](C\C=C3/CCOC3=O)C(=C)[C@@H](O)C(=O)[C@@H]12 InChI=1S/C20H28O4/c1-12-14(7-6-13-8-11-24-18(13)23)20(4)10-5-9-19(2,3)17(20)16(22)15(12)21/h6,14-15,17,21H,1,5,7-11H2,2-4H3/b13-6+/t14-,15+,17-,20+/m0/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 | (3E)-3-{2-[(1R,3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-4-oxo-decahydronaphthalen-1-yl]ethylidene}oxolan-2-one |
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Traditional Name | (3E)-3-{2-[(1R,3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-4-oxo-hexahydronaphthalen-1-yl]ethylidene}oxolan-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)CCC[C@]2(C)[C@@H](C\C=C3/CCOC3=O)C(=C)[C@@H](O)C(=O)[C@@H]12 |
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InChI Identifier | InChI=1S/C20H28O4/c1-12-14(7-6-13-8-11-24-18(13)23)20(4)10-5-9-19(2,3)17(20)16(22)15(12)21/h6,14-15,17,21H,1,5,7-11H2,2-4H3/b13-6+/t14-,15+,17-,20+/m0/s1 |
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InChI Key | LAIHLMZBILKPIA-VDNUWSFTSA-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 gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Gamma butyrolactones |
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Direct Parent | Gamma butyrolactones |
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Alternative Parents | |
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Substituents | - Gamma butyrolactone
- Cyclic alcohol
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- 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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