Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 17:49:02 UTC |
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Updated at | 2021-06-29 23:50:56 UTC |
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NP-MRD ID | NP0025788 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Phyllaemblic acid B |
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Provided By | JEOL Database |
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Description | Phyllaemblic acid B is found in Phyllanthus emblica. It was first documented in 2001 (Zhang, Y.-J., et al.). |
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Structure | [H]OC(=O)[C@]1([H])C([H])([H])[C@@]2([H])O[C@]3(OC([H])([H])[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])C3([H])[H])[C@](O[H])(C([H])([H])O[H])[C@@]2([H])[C@@]([H])(O[H])C1([H])[H] InChI=1S/C15H24O9/c16-4-8-5-23-15(3-10(8)19)14(22,6-17)12-9(18)1-7(13(20)21)2-11(12)24-15/h7-12,16-19,22H,1-6H2,(H,20,21)/t7-,8+,9-,10+,11+,12-,14-,15-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H24O9 |
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Average Mass | 348.3480 Da |
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Monoisotopic Mass | 348.14203 Da |
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IUPAC Name | (2S,3R,3aS,4S,4'R,5'R,6S,7aR)-3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylic acid |
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Traditional Name | (2S,3R,3aS,4S,4'R,5'R,6S,7aR)-3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)-hexahydrospiro[1-benzofuran-2,2'-oxane]-6-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]OC(=O)[C@]1([H])C([H])([H])[C@@]2([H])O[C@]3(OC([H])([H])[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])C3([H])[H])[C@](O[H])(C([H])([H])O[H])[C@@]2([H])[C@@]([H])(O[H])C1([H])[H] |
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InChI Identifier | InChI=1S/C15H24O9/c16-4-8-5-23-15(3-10(8)19)14(22,6-17)12-9(18)1-7(13(20)21)2-11(12)24-15/h7-12,16-19,22H,1-6H2,(H,20,21)/t7-,8+,9-,10+,11+,12-,14-,15-/m0/s1 |
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InChI Key | YCATYHRROQAZDN-MMHRFNDMSA-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, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, 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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Phyllanthus emblica | JEOL database | - Zhang, Y.-J., et al, J. Nat. Prod. 64, 870 (2001)
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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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