Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:33:48 UTC |
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Updated at | 2022-09-09 22:33:48 UTC |
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NP-MRD ID | NP0291458 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate |
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Description | 10-[3,4-Bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. 10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate is found in Haminoea callidegenita. Based on a literature review very few articles have been published on 10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate. |
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Structure | CC(=O)OCCC=CC=CC=CCCC1=CC=C(OC(C)=O)C(OC(C)=O)=C1 InChI=1S/C22H26O6/c1-17(23)26-15-11-9-7-5-4-6-8-10-12-20-13-14-21(27-18(2)24)22(16-20)28-19(3)25/h4-9,13-14,16H,10-12,15H2,1-3H3 |
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Synonyms | Value | Source |
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10-[3,4-Bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetic acid | Generator |
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Chemical Formula | C22H26O6 |
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Average Mass | 386.4440 Da |
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Monoisotopic Mass | 386.17294 Da |
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IUPAC Name | 10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate |
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Traditional Name | 10-[3,4-bis(acetyloxy)phenyl]deca-3,5,7-trien-1-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCCC=CC=CC=CCCC1=CC=C(OC(C)=O)C(OC(C)=O)=C1 |
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InChI Identifier | InChI=1S/C22H26O6/c1-17(23)26-15-11-9-7-5-4-6-8-10-12-20-13-14-21(27-18(2)24)22(16-20)28-19(3)25/h4-9,13-14,16H,10-12,15H2,1-3H3 |
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InChI Key | IKBCWIYBJPDKHH-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 fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
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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 alcohol esters |
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Direct Parent | Fatty alcohol esters |
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Alternative Parents | |
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Substituents | - Fatty alcohol ester
- Phenol ester
- Tricarboxylic acid or derivatives
- Phenoxy compound
- Benzenoid
- Monocyclic benzene moiety
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic 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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