Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 09:43:18 UTC |
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Updated at | 2022-04-28 09:43:18 UTC |
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NP-MRD ID | NP0065500 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Chrysothame |
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Description | Chrysothame belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Chrysothame is found in Ericameria paniculata and Grindelia stricta. It was first documented in 2020 (PMID: 31943724). Based on a literature review a significant number of articles have been published on Chrysothame (PMID: 35487686) (PMID: 35487685) (PMID: 35487684) (PMID: 35487683). |
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Structure | CC(=O)C[C@H]1O[C@]2(CC[C@@](C)(CC(O)=O)O2)[C@@]2(C)CCCC(C)(C)[C@H]12 InChI=1S/C20H32O5/c1-13(21)11-14-16-17(2,3)7-6-8-19(16,5)20(24-14)10-9-18(4,25-20)12-15(22)23/h14,16H,6-12H2,1-5H3,(H,22,23)/t14-,16+,18+,19+,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H32O5 |
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Average Mass | 352.4710 Da |
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Monoisotopic Mass | 352.22497 Da |
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IUPAC Name | 2-[(1S,3R,3aS,5'S,7aS)-4,4,5',7a-tetramethyl-3-(2-oxopropyl)-hexahydro-3H-spiro[2-benzofuran-1,2'-oxolane]-5'-yl]acetic acid |
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Traditional Name | (1S,3R,3aS,5'S,7aS)-4,4,5',7a-tetramethyl-3-(2-oxopropyl)-tetrahydro-3H-spiro[2-benzofuran-1,2'-oxolane]-5'-ylacetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C[C@H]1O[C@]2(CC[C@@](C)(CC(O)=O)O2)[C@@]2(C)CCCC(C)(C)[C@H]12 |
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InChI Identifier | InChI=1S/C20H32O5/c1-13(21)11-14-16-17(2,3)7-6-8-19(16,5)20(24-14)10-9-18(4,25-20)12-15(22)23/h14,16H,6-12H2,1-5H3,(H,22,23)/t14-,16+,18+,19+,20+/m1/s1 |
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InChI Key | FKFUHHRKZZBUFR-KXAOQFNBSA-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 | Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Isobenzofurans |
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Sub Class | Not Available |
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Direct Parent | Isobenzofurans |
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Alternative Parents | |
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Substituents | - Isobenzofuran
- Ketal
- Oxolane
- Ketone
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Oxacycle
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Organic oxide
- Aldehyde
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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General References | - Ridge KM, Eriksson JE, Pekny M, Goldman RD: Roles of vimentin in health and disease. Genes Dev. 2022 Apr 1;36(7-8):391-407. doi: 10.1101/gad.349358.122. [PubMed:35487686 ]
- Comabella M, Sastre-Garriga J, Carbonell-Mirabent P, Fissolo N, Tur C, Malhotra S, Pareto D, Aymerich FX, Rio J, Rovira A, Tintore M, Montalban X: Serum neurofilament light chain levels predict long-term disability progression in patients with progressive multiple sclerosis. J Neurol Neurosurg Psychiatry. 2022 Apr 29. pii: jnnp-2022-329020. doi: 10.1136/jnnp-2022-329020. [PubMed:35487685 ]
- Wezenbeek E, Denolf S, Willems TM, Pieters D, Bourgois JG, Philippaerts RM, De Winne B, Wieme M, Van Hecke R, Markey L, Schuermans J, Witvrouw E, Verstockt S: Association between SARS-COV-2 infection and muscle strain injury occurrence in elite male football players: a prospective study of 29 weeks including three teams from the Belgian professional football league. Br J Sports Med. 2022 Apr 29. pii: bjsports-2021-104595. doi: 10.1136/bjsports-2021-104595. [PubMed:35487684 ]
- Wagner JL, Smith KJ, Johnson C, Hilaire ML, Medina MS: Best Practices in Syllabus Design. Am J Pharm Educ. 2022 Apr 29:8995. doi: 10.5688/ajpe8995. [PubMed:35487683 ]
- Bailen M, Martinez-Diaz RA, Hoffmann JJ, Gonzalez-Coloma A: Molecular Diversity from Arid-Land Plants: Valorization of Terpenes and Biotransformation Products. Chem Biodivers. 2020 Mar;17(3):e1900663. doi: 10.1002/cbdv.201900663. Epub 2020 Feb 3. [PubMed:31943724 ]
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