Record Information |
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Version | 2.0 |
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Created at | 2021-01-06 01:05:11 UTC |
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Updated at | 2021-07-15 17:21:27 UTC |
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NP-MRD ID | NP0015977 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Spiroapplanatumine B |
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Provided By | NPAtlas |
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Description | Spiroapplanatumine B is found in Ganoderma applanatum. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on (2R,7'R)-5-hydroxy-3-oxo-3H-spiro[1-benzofuran-2,1'-cycloheptan]-3'-ene-3',7'-dicarboxylic acid (PMID: 27996259) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147). |
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Structure | [H]OC(=O)C1=C([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])[C@]2(OC3=C([H])C([H])=C(O[H])C([H])=C3C2=O)C1([H])[H] InChI=1S/C16H14O7/c17-9-4-5-12-10(6-9)13(18)16(23-12)7-8(14(19)20)2-1-3-11(16)15(21)22/h2,4-6,11,17H,1,3,7H2,(H,19,20)(H,21,22)/t11-,16+/m0/s1 |
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Synonyms | Value | Source |
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(2R,7'r)-5-Hydroxy-3-oxo-3H-spiro[1-benzofuran-2,1'-cycloheptan]-3'-ene-3',7'-dicarboxylate | Generator |
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Chemical Formula | C16H14O7 |
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Average Mass | 318.2810 Da |
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Monoisotopic Mass | 318.07395 Da |
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IUPAC Name | (2R,7'R)-5-hydroxy-3-oxo-3H-spiro[1-benzofuran-2,1'-cycloheptan]-3'-ene-3',7'-dicarboxylic acid |
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Traditional Name | (2R,7'R)-5-hydroxy-3-oxospiro[1-benzofuran-2,1'-cycloheptan]-3'-ene-3',7'-dicarboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)[C@@H]1CCC=C(C[C@@]11OC2=C(C=C(O)C=C2)C1=O)C(O)=O |
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InChI Identifier | InChI=1S/C16H14O7/c17-9-4-5-12-10(6-9)13(18)16(23-12)7-8(14(19)20)2-1-3-11(16)15(21)22/h2,4-6,11,17H,1,3,7H2,(H,19,20)(H,21,22)/t11-,16+/m0/s1 |
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InChI Key | HNBGJFRBRDXXKU-MEDUHNTESA-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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Classification | Not classified |
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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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