Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 02:31:36 UTC |
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Updated at | 2022-04-29 02:31:36 UTC |
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NP-MRD ID | NP0081519 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6',7'-Dihydroxybergamottin octanal acetal |
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Description | 4-{[(2E)-5-[(2S,4S)-2-heptyl-5,5-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-2-en-1-yl]oxy}-2H,3H,7H-furo[3,2-g]chromen-7-one belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. 6',7'-Dihydroxybergamottin octanal acetal is found in Citrus paradisi . Based on a literature review very few articles have been published on 4-{[(2E)-5-[(2S,4S)-2-heptyl-5,5-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-2-en-1-yl]oxy}-2H,3H,7H-furo[3,2-g]chromen-7-one. |
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Structure | CCCCCCC[C@H]1O[C@@H](CC\C(C)=C\COC2=C3C=CC(=O)OC3=CC3=C2CCO3)C(C)(C)O1 InChI=1S/C29H40O6/c1-5-6-7-8-9-10-27-34-25(29(3,4)35-27)13-11-20(2)15-17-32-28-21-12-14-26(30)33-24(21)19-23-22(28)16-18-31-23/h12,14-15,19,25,27H,5-11,13,16-18H2,1-4H3/b20-15+/t25-,27-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H40O6 |
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Average Mass | 484.6330 Da |
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Monoisotopic Mass | 484.28249 Da |
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IUPAC Name | 4-{[(2E)-5-[(2S,4S)-2-heptyl-5,5-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-2-en-1-yl]oxy}-2H,3H,7H-furo[3,2-g]chromen-7-one |
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Traditional Name | 4-{[(2E)-5-[(2S,4S)-2-heptyl-5,5-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-2-en-1-yl]oxy}-2H,3H-furo[3,2-g]chromen-7-one |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCC[C@H]1O[C@@H](CC\C(C)=C\COC2=C3C=CC(=O)OC3=CC3=C2CCO3)C(C)(C)O1 |
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InChI Identifier | InChI=1S/C29H40O6/c1-5-6-7-8-9-10-27-34-25(29(3,4)35-27)13-11-20(2)15-17-32-28-21-12-14-26(30)33-24(21)19-23-22(28)16-18-31-23/h12,14-15,19,25,27H,5-11,13,16-18H2,1-4H3/b20-15+/t25-,27-/m0/s1 |
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InChI Key | WJIIDSSFVWOLIZ-JZACSLLISA-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 psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Furanocoumarins |
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Direct Parent | Psoralens |
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Alternative Parents | |
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Substituents | - Psoralen
- 1-benzopyran
- Benzopyran
- Coumaran
- Pyranone
- Alkyl aryl ether
- Benzenoid
- Pyran
- Heteroaromatic compound
- Meta-dioxolane
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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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