Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 19:40:38 UTC |
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Updated at | 2021-06-29 23:53:43 UTC |
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NP-MRD ID | NP0027544 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | bannaringaolide A |
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Provided By | JEOL Database |
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Description | bannaringaolide A is found in Suregada multiflora. It was first documented in 2004 (Jahan, I. A., et al.). Based on a literature review very few articles have been published on (1S,2R,4R,9R,10S,12S,18S)-2,12,18-trihydroxy-5,5,9-trimethyl-14,19-dioxapentacyclo[10.6.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]Nonadec-13(17)-en-15-one. |
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Structure | [H]O[C@@]1([H])C2=C(OC(=O)C2([H])[H])[C@@]2(O[H])O[C@]11[C@@]([H])(C2([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]1([H])O[H] InChI=1S/C20H28O6/c1-17(2)5-4-6-18(3)11(17)8-13(21)20-12(18)9-19(24,26-20)16-10(15(20)23)7-14(22)25-16/h11-13,15,21,23-24H,4-9H2,1-3H3/t11-,12+,13-,15+,18-,19+,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O6 |
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Average Mass | 364.4380 Da |
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Monoisotopic Mass | 364.18859 Da |
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IUPAC Name | (1S,2R,4R,9R,10S,12S,18S)-2,12,18-trihydroxy-5,5,9-trimethyl-14,19-dioxapentacyclo[10.6.1.0^{1,10}.0^{4,9}.0^{13,17}]nonadec-13(17)-en-15-one |
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Traditional Name | (1S,2R,4R,9R,10S,12S,18S)-2,12,18-trihydroxy-5,5,9-trimethyl-14,19-dioxapentacyclo[10.6.1.0^{1,10}.0^{4,9}.0^{13,17}]nonadec-13(17)-en-15-one |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]1([H])C2=C(OC(=O)C2([H])[H])[C@@]2(O[H])O[C@]11[C@@]([H])(C2([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]1([H])O[H] |
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InChI Identifier | InChI=1S/C20H28O6/c1-17(2)5-4-6-18(3)11(17)8-13(21)20-12(18)9-19(24,26-20)16-10(15(20)23)7-14(22)25-16/h11-13,15,21,23-24H,4-9H2,1-3H3/t11-,12+,13-,15+,18-,19+,20+/m1/s1 |
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InChI Key | BOIOHNZQIZVXMO-SKQHFNFLSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3 + CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Suregada multiflora | JEOL database | - Jahan, I. A., et al, J. Nat. Prod. 67, 1789 (2004)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthofurans |
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Sub Class | Not Available |
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Direct Parent | Naphthofurans |
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Alternative Parents | |
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Substituents | - Naphthofuran
- Furopyran
- Pyran
- Cyclic alcohol
- Dihydrofuran
- Enol ester
- Furan
- Tetrahydrofuran
- Lactone
- Hemiacetal
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Polyol
- Oxacycle
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- 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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