Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 07:54:13 UTC |
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Updated at | 2022-09-06 07:54:13 UTC |
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NP-MRD ID | NP0228303 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,3s,4r,8s,9r,11s,12r)-6,6,9-trimethyl-2,13-dioxapentacyclo[9.3.0.0¹,³.0⁴,⁸.0⁹,¹¹]tetradecan-12-yl hexadecanoate |
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Description | Palmitoyl velutinal belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1s,3s,4r,8s,9r,11s,12r)-6,6,9-trimethyl-2,13-dioxapentacyclo[9.3.0.0¹,³.0⁴,⁸.0⁹,¹¹]tetradecan-12-yl hexadecanoate is found in Russula cuprea. Based on a literature review very few articles have been published on Palmitoyl velutinal. |
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Structure | CCCCCCCCCCCCCCCC(=O)O[C@H]1OC[C@]23O[C@H]2[C@@H]2CC(C)(C)C[C@@H]2[C@@]2(C)C[C@@]132 InChI=1S/C31H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(32)34-27-30-21-29(30,4)24-20-28(2,3)19-23(24)26-31(30,35-26)22-33-27/h23-24,26-27H,5-22H2,1-4H3/t23-,24+,26+,27-,29-,30+,31+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H52O4 |
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Average Mass | 488.7530 Da |
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Monoisotopic Mass | 488.38656 Da |
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IUPAC Name | (1S,3S,4R,8S,9R,11S,12R)-6,6,9-trimethyl-2,13-dioxapentacyclo[9.3.0.0^{1,3}.0^{4,8}.0^{9,11}]tetradecan-12-yl hexadecanoate |
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Traditional Name | (1S,3S,4R,8S,9R,11S,12R)-6,6,9-trimethyl-2,13-dioxapentacyclo[9.3.0.0^{1,3}.0^{4,8}.0^{9,11}]tetradecan-12-yl hexadecanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCC(=O)O[C@H]1OC[C@]23O[C@H]2[C@@H]2CC(C)(C)C[C@@H]2[C@@]2(C)C[C@@]132 |
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InChI Identifier | InChI=1S/C31H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(32)34-27-30-21-29(30,4)24-20-28(2,3)19-23(24)26-31(30,35-26)22-33-27/h23-24,26-27H,5-22H2,1-4H3/t23-,24+,26+,27-,29-,30+,31+/m1/s1 |
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InChI Key | DDEWTUXXHCPJQF-USPSUOOISA-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 diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Fatty acid ester
- Oxepane
- Fatty acyl
- Tetrahydrofuran
- Carboxylic acid ester
- Acetal
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Organic oxide
- 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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