Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:29:33 UTC |
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Updated at | 2022-09-09 22:29:33 UTC |
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NP-MRD ID | NP0291412 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10-trien-1,15,19,23,27,31,34,35-octol |
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Description | 3,7,11,15,19,23,27,31,35-Nonamethylhexatriaconta-2,6,10-trien-1,15,19,23,27,31,34,35-octol belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10-trien-1,15,19,23,27,31,34,35-octol is found in Clonostachys rosea. 3,7,11,15,19,23,27,31,35-Nonamethylhexatriaconta-2,6,10-trien-1,15,19,23,27,31,34,35-octol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CCC=C(C)CCC=C(C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC(O)C(C)(C)O)=CCO InChI=1S/C45H86O8/c1-36(19-12-21-38(3)24-35-46)18-11-20-37(2)22-13-25-41(6,49)26-14-27-42(7,50)28-15-29-43(8,51)30-16-31-44(9,52)32-17-33-45(10,53)34-23-39(47)40(4,5)48/h19-20,24,39,46-53H,11-18,21-23,25-35H2,1-10H3 |
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Synonyms | Not Available |
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Chemical Formula | C45H86O8 |
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Average Mass | 755.1750 Da |
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Monoisotopic Mass | 754.63227 Da |
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IUPAC Name | 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10-trien-1,15,19,23,27,31,34,35-octol |
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Traditional Name | 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10-trien-1,15,19,23,27,31,34,35-octol |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC=C(C)CCC=C(C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC(O)C(C)(C)O)=CCO |
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InChI Identifier | InChI=1S/C45H86O8/c1-36(19-12-21-38(3)24-35-46)18-11-20-37(2)22-13-25-41(6,49)26-14-27-42(7,50)28-15-29-43(8,51)30-16-31-44(9,52)32-17-33-45(10,53)34-23-39(47)40(4,5)48/h19-20,24,39,46-53H,11-18,21-23,25-35H2,1-10H3 |
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InChI Key | OTYYBSNNSCTJCO-UHFFFAOYSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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 polyprenols. These are prenols with more than 4 consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Polyprenols |
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Direct Parent | Polyprenols |
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Alternative Parents | |
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Substituents | - Polyterpenoid
- Polyprenol skeleton
- Fatty alcohol
- Fatty acyl
- Tertiary alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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