| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 05:43:55 UTC |
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| Updated at | 2022-09-08 05:43:55 UTC |
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| NP-MRD ID | NP0262765 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,8z,13r,17s)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-3(7),4,8,15-tetraen-14-one |
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| Description | Verecynarmin E belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. (1r,8z,13r,17s)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.0³,⁷]heptadeca-3(7),4,8,15-tetraen-14-one is found in Armina maculata. Based on a literature review very few articles have been published on Verecynarmin E. |
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| Structure | CC1=COC2=C1C[C@H]1[C@@](C)(O)C=CC(=O)[C@]1(C)CCC\C(C)=C/2 InChI=1S/C20H26O3/c1-13-6-5-8-19(3)17(20(4,22)9-7-18(19)21)11-15-14(2)12-23-16(15)10-13/h7,9-10,12,17,22H,5-6,8,11H2,1-4H3/b13-10-/t17-,19-,20+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H26O3 |
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| Average Mass | 314.4250 Da |
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| Monoisotopic Mass | 314.18819 Da |
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| IUPAC Name | (1R,8Z,13R,17S)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-3(7),4,8,15-tetraen-14-one |
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| Traditional Name | (1R,8Z,13R,17S)-17-hydroxy-4,9,13,17-tetramethyl-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-3(7),4,8,15-tetraen-14-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC1=COC2=C1C[C@H]1[C@@](C)(O)C=CC(=O)[C@]1(C)CCC\C(C)=C/2 |
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| InChI Identifier | InChI=1S/C20H26O3/c1-13-6-5-8-19(3)17(20(4,22)9-7-18(19)21)11-15-14(2)12-23-16(15)10-13/h7,9-10,12,17,22H,5-6,8,11H2,1-4H3/b13-10-/t17-,19-,20+/m1/s1 |
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| InChI Key | YTKADXOHCDUPNM-SWTOUUJZSA-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 cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Cyclohexenones |
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| Alternative Parents | |
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| Substituents | - Cyclohexenone
- Heteroaromatic compound
- Tertiary alcohol
- Furan
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic 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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