Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 19:57:47 UTC |
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Updated at | 2022-09-04 19:57:47 UTC |
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NP-MRD ID | NP0200998 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-hydroxy-5-[(3r,7s)-3-hydroxy-7-(4-oxocyclohexa-1,5-dien-1-yl)heptadec-1-en-1-yl]-2-methoxycyclohexa-2,4-dien-1-one |
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Description | 3-Hydroxy-5-[(3R,7S)-3-hydroxy-7-(4-oxocyclohexa-1,5-dien-1-yl)heptadec-1-en-1-yl]-2-methoxycyclohexa-2,4-dien-1-one belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. 3-hydroxy-5-[(3r,7s)-3-hydroxy-7-(4-oxocyclohexa-1,5-dien-1-yl)heptadec-1-en-1-yl]-2-methoxycyclohexa-2,4-dien-1-one is found in Betula davurica. Based on a literature review very few articles have been published on 3-hydroxy-5-[(3R,7S)-3-hydroxy-7-(4-oxocyclohexa-1,5-dien-1-yl)heptadec-1-en-1-yl]-2-methoxycyclohexa-2,4-dien-1-one. |
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Structure | CCCCCCCCCC[C@@H](CCC[C@@H](O)C=CC1=CC(O)=C(OC)C(=O)C1)C1=CCC(=O)C=C1 InChI=1S/C30H44O5/c1-3-4-5-6-7-8-9-10-12-24(25-16-19-27(32)20-17-25)13-11-14-26(31)18-15-23-21-28(33)30(35-2)29(34)22-23/h15-19,21,24,26,31,33H,3-14,20,22H2,1-2H3/t24-,26+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H44O5 |
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Average Mass | 484.6770 Da |
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Monoisotopic Mass | 484.31887 Da |
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IUPAC Name | 3-hydroxy-5-[(3R,7S)-3-hydroxy-7-(4-oxocyclohexa-1,5-dien-1-yl)heptadec-1-en-1-yl]-2-methoxycyclohexa-2,4-dien-1-one |
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Traditional Name | 3-hydroxy-5-[(3R,7S)-3-hydroxy-7-(4-oxocyclohexa-1,5-dien-1-yl)heptadec-1-en-1-yl]-2-methoxycyclohexa-2,4-dien-1-one |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCC[C@@H](CCC[C@@H](O)C=CC1=CC(O)=C(OC)C(=O)C1)C1=CCC(=O)C=C1 |
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InChI Identifier | InChI=1S/C30H44O5/c1-3-4-5-6-7-8-9-10-12-24(25-16-19-27(32)20-17-25)13-11-14-26(31)18-15-23-21-28(33)30(35-2)29(34)22-23/h15-19,21,24,26,31,33H,3-14,20,22H2,1-2H3/t24-,26+/m0/s1 |
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InChI Key | MWDVFLQCDGBWDJ-AZGAKELHSA-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 long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohols |
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Direct Parent | Long-chain fatty alcohols |
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Alternative Parents | |
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Substituents | - Long chain fatty alcohol
- Vinylogous acid
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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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