| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:06:02 UTC |
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| Updated at | 2022-09-12 14:06:03 UTC |
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| NP-MRD ID | NP0329580 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2z)-4-[(2e)-hexadec-2-en-7-yloxy]-2-methyl-4-oxobut-2-enoic acid |
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| Description | (Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid, also known as chaetomellic acid b, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. (2z)-4-[(2e)-hexadec-2-en-7-yloxy]-2-methyl-4-oxobut-2-enoic acid is found in Chaetomella acutiseta. Based on a literature review very few articles have been published on (Z)-4-[(E)-hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoic acid. |
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| Structure | CCCCCCCCCC(CCC\C=C\C)OC(=O)\C=C(\C)C(O)=O InChI=1S/C21H36O4/c1-4-6-8-10-11-12-14-16-19(15-13-9-7-5-2)25-20(22)17-18(3)21(23)24/h5,7,17,19H,4,6,8-16H2,1-3H3,(H,23,24)/b7-5+,18-17- |
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| Synonyms | | Value | Source |
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| (Z)-4-[(e)-Hexadec-2-en-7-yl]oxy-2-methyl-4-oxobut-2-enoate | Generator | | Chaetomellic acid b | MeSH |
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| Chemical Formula | C21H36O4 |
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| Average Mass | 352.5150 Da |
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| Monoisotopic Mass | 352.26136 Da |
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| IUPAC Name | (2Z)-4-[(2E)-hexadec-2-en-7-yloxy]-2-methyl-4-oxobut-2-enoic acid |
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| Traditional Name | (2Z)-4-[(2E)-hexadec-2-en-7-yloxy]-2-methyl-4-oxobut-2-enoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCCCCCC(CCC\C=C\C)OC(=O)\C=C(\C)C(O)=O |
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| InChI Identifier | InChI=1S/C21H36O4/c1-4-6-8-10-11-12-14-16-19(15-13-9-7-5-2)25-20(22)17-18(3)21(23)24/h5,7,17,19H,4,6,8-16H2,1-3H3,(H,23,24)/b7-5+,18-17- |
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| InChI Key | SHOFERKZKPIVEA-KFFQXIENSA-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 acid esters. These are carboxylic ester derivatives of a fatty acid. |
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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 acid esters |
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| Direct Parent | Fatty acid esters |
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| Alternative Parents | |
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| Substituents | - Branched fatty acid
- Fatty acid ester
- Methyl-branched fatty acid
- Dicarboxylic acid or derivatives
- Unsaturated fatty acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- 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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