Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 02:44:54 UTC |
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Updated at | 2021-07-15 16:52:15 UTC |
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NP-MRD ID | NP0005520 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Eujavanoic acid B |
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Provided By | NPAtlas |
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Description | Eujavanoic acid B is found in Penicillium javanicum. It was first documented in 2004 (PMID: 15387665). Based on a literature review very few articles have been published on 3-[(1S,2S,4aR,6S,8aS)-6-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid. |
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Structure | [H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])[C@]([H])(C([H])=C([H])[C@@]2([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]12[H])C([H])([H])[H] InChI=1S/C14H22O3/c1-9-2-3-10-8-11(15)4-5-13(10)12(9)6-7-14(16)17/h2-3,9-13,15H,4-8H2,1H3,(H,16,17)/t9-,10-,11-,12-,13-/m0/s1 |
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Synonyms | Value | Source |
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3-[(1S,2S,4AR,6S,8as)-6-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate | Generator | Eujavanoate b | Generator |
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Chemical Formula | C14H22O3 |
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Average Mass | 238.3270 Da |
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Monoisotopic Mass | 238.15689 Da |
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IUPAC Name | 3-[(1S,2S,4aR,6S,8aS)-6-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid |
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Traditional Name | 3-[(1S,2S,4aR,6S,8aS)-6-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1C=C[C@H]2C[C@@H](O)CC[C@@H]2[C@H]1CCC(O)=O |
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InChI Identifier | InChI=1S/C14H22O3/c1-9-2-3-10-8-11(15)4-5-13(10)12(9)6-7-14(16)17/h2-3,9-13,15H,4-8H2,1H3,(H,16,17)/t9-,10-,11-,12-,13-/m0/s1 |
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InChI Key | YUHUSHVXKVKLRF-VLJOUNFMSA-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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