| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 00:09:33 UTC |
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| Updated at | 2022-09-09 00:09:33 UTC |
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| NP-MRD ID | NP0276168 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | methyl (5z)-6-chloro-5-{[(4z,7s)-7-methoxy-n-methyltetradec-4-enamido]methyl}-3-oxohex-5-enoate |
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| Description | Methyl (5Z)-6-chloro-5-{[(4Z,7S)-7-methoxy-N-methyltetradec-4-enamido]methyl}-3-oxohex-5-enoate belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. methyl (5z)-6-chloro-5-{[(4z,7s)-7-methoxy-n-methyltetradec-4-enamido]methyl}-3-oxohex-5-enoate is found in Stylocheilus longicauda. Based on a literature review very few articles have been published on methyl (5Z)-6-chloro-5-{[(4Z,7S)-7-methoxy-N-methyltetradec-4-enamido]methyl}-3-oxohex-5-enoate. |
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| Structure | CCCCCCC[C@@H](C\C=C/CCC(=O)N(C)C\C(CC(=O)CC(=O)OC)=C/Cl)OC InChI=1S/C24H40ClNO5/c1-5-6-7-8-10-13-22(30-3)14-11-9-12-15-23(28)26(2)19-20(18-25)16-21(27)17-24(29)31-4/h9,11,18,22H,5-8,10,12-17,19H2,1-4H3/b11-9-,20-18-/t22-/m0/s1 |
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| Synonyms | | Value | Source |
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| Methyl (5Z)-6-chloro-5-{[(4Z,7S)-7-methoxy-N-methyltetradec-4-enamido]methyl}-3-oxohex-5-enoic acid | Generator |
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| Chemical Formula | C24H40ClNO5 |
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| Average Mass | 458.0400 Da |
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| Monoisotopic Mass | 457.25950 Da |
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| IUPAC Name | methyl (5Z)-6-chloro-5-{[(4Z,7S)-7-methoxy-N-methyltetradec-4-enamido]methyl}-3-oxohex-5-enoate |
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| Traditional Name | methyl (5Z)-6-chloro-5-{[(4Z,7S)-7-methoxy-N-methyltetradec-4-enamido]methyl}-3-oxohex-5-enoate |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCCC[C@@H](C\C=C/CCC(=O)N(C)C\C(CC(=O)CC(=O)OC)=C/Cl)OC |
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| InChI Identifier | InChI=1S/C24H40ClNO5/c1-5-6-7-8-10-13-22(30-3)14-11-9-12-15-23(28)26(2)19-20(18-25)16-21(27)17-24(29)31-4/h9,11,18,22H,5-8,10,12-17,19H2,1-4H3/b11-9-,20-18-/t22-/m0/s1 |
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| InChI Key | YLHIQMKJWXSOGP-FYFZTDRESA-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 beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Keto acids and derivatives |
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| Sub Class | Beta-keto acids and derivatives |
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| Direct Parent | Beta-keto acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Fatty acid methyl ester
- Fatty acid ester
- Beta-keto acid
- Fatty acyl
- 1,3-dicarbonyl compound
- N-acyl-amine
- Methyl ester
- Tertiary carboxylic acid amide
- Ketone
- Carboxylic acid ester
- Carboxamide group
- Chloroalkene
- Haloalkene
- Vinyl halide
- Vinyl chloride
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Carbonyl group
- 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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