Record Information |
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Version | 1.0 |
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Created at | 2021-01-05 23:48:09 UTC |
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Updated at | 2021-07-15 17:17:59 UTC |
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NP-MRD ID | NP0014700 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | α-alectoronic acid |
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Provided By | NPAtlas |
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Description | α-alectoronic acid is found in Asahinea chrysantha, Hypogymnia, Hypogymnia physodes, Ochrolechia parella and Tuckermannopsis ciliaris. It was first documented in 2007 (PMID: 17256903). Based on a literature review very few articles have been published on 6,14-dihydroxy-10-oxo-4,12-bis(2-oxoheptyl)-2,9-dioxatricyclo[9.4.0.0³,⁸]Pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid (PMID: 26342621). |
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Structure | [H]OC(=O)C1=C(O[H])C([H])=C2OC(=O)C3=C(OC2=C1C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C(O[H])C([H])=C3C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] InChI=1S/C28H32O9/c1-3-5-7-9-17(29)11-16-12-19(31)14-22-24(16)28(35)37-23-15-21(32)25(27(33)34)20(26(23)36-22)13-18(30)10-8-6-4-2/h12,14-15,31-32H,3-11,13H2,1-2H3,(H,33,34) |
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Synonyms | Value | Source |
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6,14-Dihydroxy-10-oxo-4,12-bis(2-oxoheptyl)-2,9-dioxatricyclo[9.4.0.0,]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate | Generator | Alpha-Alectoronic acid | ChEMBL | a-Alectoronate | Generator | a-Alectoronic acid | Generator | alpha-Alectoronate | Generator | α-alectoronate | Generator | α-alectoronic acid | Generator | 6,14-Dihydroxy-10-oxo-4,12-bis(2-oxoheptyl)-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate | Generator | a-Alectronate | Generator | a-Alectronic acid | Generator | alpha-Alectronate | Generator | Α-alectronate | Generator | Α-alectronic acid | Generator |
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Chemical Formula | C28H32O9 |
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Average Mass | 512.5550 Da |
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Monoisotopic Mass | 512.20463 Da |
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IUPAC Name | 6,14-dihydroxy-10-oxo-4,12-bis(2-oxoheptyl)-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid |
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Traditional Name | 6,14-dihydroxy-10-oxo-4,12-bis(2-oxoheptyl)-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC(=O)CC1=CC(O)=CC2=C1C(=O)OC1=CC(O)=C(C(O)=O)C(CC(=O)CCCCC)=C1O2 |
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InChI Identifier | InChI=1S/C28H32O9/c1-3-5-7-9-17(29)11-16-12-19(31)14-22-24(16)28(35)37-23-15-21(32)25(27(33)34)20(26(23)36-22)13-18(30)10-8-6-4-2/h12,14-15,31-32H,3-11,13H2,1-2H3,(H,33,34) |
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InChI Key | ZDIOCINAHISORH-UHFFFAOYSA-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 | This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Depsides and depsidones |
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Sub Class | Not Available |
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Direct Parent | Depsides and depsidones |
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Alternative Parents | |
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Substituents | - Depsidone
- Diaryl ether
- Hydroxybenzoic acid
- Salicylic acid or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- 1,4-dioxepine
- Dioxepine
- Phenol
- Benzenoid
- Vinylogous acid
- Carboxylic acid ester
- Ketone
- Lactone
- Organoheterocyclic compound
- Ether
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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