| Record Information |
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| Version | 2.0 |
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| Created at | 2021-01-05 23:13:04 UTC |
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| Updated at | 2021-07-15 17:15:51 UTC |
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| NP-MRD ID | NP0013927 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Trichoharzianol |
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| Provided By | NPAtlas |
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| Description | Trichoharzianol is found in Trichoderma. Trichoharzianol was first documented in 2015 (PMID: 25817439). Based on a literature review very few articles have been published on 1-[(3aR,5R,5aS,6S,9aR,9bS)-7-[(2R)-butan-2-yl]-5,6-dimethyl-2H,3aH,4H,5H,5aH,6H,7H,9aH,9bH-naphtho[1,2-d][1,3]dioxol-6-yl]-3-hydroxypropan-1-one. |
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| Structure | [H]OC([H])([H])C([H])([H])C(=O)[C@@]1(C([H])([H])[H])[C@@]([H])(C([H])=C([H])[C@@]2([H])[C@]3([H])OC([H])([H])O[C@]3([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]12[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] InChI=1S/C20H32O4/c1-5-12(2)15-7-6-14-18(20(15,4)17(22)8-9-21)13(3)10-16-19(14)24-11-23-16/h6-7,12-16,18-19,21H,5,8-11H2,1-4H3/t12-,13-,14-,15+,16-,18+,19+,20-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C20H32O4 |
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| Average Mass | 336.4720 Da |
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| Monoisotopic Mass | 336.23006 Da |
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| IUPAC Name | 1-[(3aR,5R,5aS,6S,7R,9aR,9bS)-7-[(2R)-butan-2-yl]-5,6-dimethyl-2H,3aH,4H,5H,5aH,6H,7H,9aH,9bH-naphtho[1,2-d][1,3]dioxol-6-yl]-3-hydroxypropan-1-one |
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| Traditional Name | 1-[(3aR,5R,5aS,6S,7R,9aR,9bS)-7-[(2R)-butan-2-yl]-5,6-dimethyl-2H,3aH,4H,5H,5aH,7H,9aH,9bH-naphtho[1,2-d][1,3]dioxol-6-yl]-3-hydroxypropan-1-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC[C@@H](C)C1C=C[C@H]2[C@@H]3OCO[C@@H]3C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO |
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| InChI Identifier | InChI=1S/C20H32O4/c1-5-12(2)15-7-6-14-18(20(15,4)17(22)8-9-21)13(3)10-16-19(14)24-11-23-16/h6-7,12-16,18-19,21H,5,8-11H2,1-4H3/t12-,13-,14-,15?,16-,18+,19+,20-/m1/s1 |
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| InChI Key | CNUWNHOFHGGLHN-JPRIENHFSA-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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