| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 09:56:15 UTC |
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| Updated at | 2022-04-28 09:56:15 UTC |
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| NP-MRD ID | NP0065737 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3,4-Didehydro-1,2-dihydro-psi,psi-caroten-20-al |
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| Description | 3,4-Didehydro-1,2-dihydro-psi,psi-caroten-20-al is found in Blastochloris viridis. |
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| Structure | CC(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C InChI=1S/C40H54O/c1-33(2)18-12-21-36(6)24-15-27-38(8)26-14-23-35(5)20-10-11-30-40(32-41)31-17-29-39(9)28-16-25-37(7)22-13-19-34(3)4/h10-11,13-18,20,22-32,34H,12,19,21H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,31-17+,35-20+,36-24+,37-25+,38-26+,39-29+,40-30+ |
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| Synonyms | Not Available |
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| Chemical Formula | C40H54O |
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| Average Mass | 550.8710 Da |
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| Monoisotopic Mass | 550.41747 Da |
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| IUPAC Name | (2E,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E,9E)-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]icosa-2,4,6,8,10,12,14,18-octaenal |
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| Traditional Name | (2E,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E,9E)-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]icosa-2,4,6,8,10,12,14,18-octaenal |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C |
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| InChI Identifier | InChI=1S/C40H54O/c1-33(2)18-12-21-36(6)24-15-27-38(8)26-14-23-35(5)20-10-11-30-40(32-41)31-17-29-39(9)28-16-25-37(7)22-13-19-34(3)4/h10-11,13-18,20,22-32,34H,12,19,21H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,31-17+,35-20+,36-24+,37-25+,38-26+,39-29+,40-30+ |
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| InChI Key | RVITUWWAPCDXAD-FDUZIYLXSA-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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