Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 20:54:46 UTC |
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Updated at | 2022-09-05 20:54:46 UTC |
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NP-MRD ID | NP0219799 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (5e,7e,10e)-10-{[(1s,3ar,4s,5s,7as)-1-methyl-4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]methylidene}-3,9-dihydroxy-8-methyldodeca-5,7-dienoic acid |
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Description | (5E,7E,10E)-10-{[(1S,3aR,4S,5S,7aS)-1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene}-3,9-dihydroxy-8-methyldodeca-5,7-dienoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on (5E,7E,10E)-10-{[(1S,3aR,4S,5S,7aS)-1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene}-3,9-dihydroxy-8-methyldodeca-5,7-dienoic acid. |
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Structure | CC\C(=C/[C@@H]1C=C[C@@H]2[C@@H](C)CC[C@H]2[C@@H]1C(=O)C1=CC=CN1)C(O)C(\C)=C\C=C\CC(O)CC(O)=O InChI=1S/C29H39NO5/c1-4-20(28(34)19(3)8-5-6-9-22(31)17-26(32)33)16-21-12-14-23-18(2)11-13-24(23)27(21)29(35)25-10-7-15-30-25/h5-8,10,12,14-16,18,21-24,27-28,30-31,34H,4,9,11,13,17H2,1-3H3,(H,32,33)/b6-5+,19-8+,20-16+/t18-,21-,22?,23+,24+,27+,28?/m0/s1 |
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Synonyms | Value | Source |
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(5E,7E,10E)-10-{[(1S,3ar,4S,5S,7as)-1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene}-3,9-dihydroxy-8-methyldodeca-5,7-dienoate | Generator |
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Chemical Formula | C29H39NO5 |
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Average Mass | 481.6330 Da |
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Monoisotopic Mass | 481.28282 Da |
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IUPAC Name | (5E,7E,10E)-10-{[(1S,3aR,4S,5S,7aS)-1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene}-3,9-dihydroxy-8-methyldodeca-5,7-dienoic acid |
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Traditional Name | (5E,7E,10E)-10-{[(1S,3aR,4S,5S,7aS)-1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene}-3,9-dihydroxy-8-methyldodeca-5,7-dienoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC\C(=C/[C@@H]1C=C[C@@H]2[C@@H](C)CC[C@H]2[C@@H]1C(=O)C1=CC=CN1)C(O)C(\C)=C\C=C\CC(O)CC(O)=O |
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InChI Identifier | InChI=1S/C29H39NO5/c1-4-20(28(34)19(3)8-5-6-9-22(31)17-26(32)33)16-21-12-14-23-18(2)11-13-24(23)27(21)29(35)25-10-7-15-30-25/h5-8,10,12,14-16,18,21-24,27-28,30-31,34H,4,9,11,13,17H2,1-3H3,(H,32,33)/b6-5+,19-8+,20-16+/t18-,21-,22?,23+,24+,27+,28?/m0/s1 |
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InChI Key | OACPCIJRRBVMSK-SCASVUBSSA-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 |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 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 acids and conjugates |
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Direct Parent | Long-chain fatty acids |
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Alternative Parents | |
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Substituents | - Long-chain fatty acid
- Aromatic monoterpenoid
- Bicyclic monoterpenoid
- Monoterpenoid
- Aryl ketone
- Aryl alkyl ketone
- Beta-hydroxy acid
- Amino fatty acid
- Branched fatty acid
- Methyl-branched fatty acid
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Unsaturated fatty acid
- Substituted pyrrole
- Hydroxy acid
- Heteroaromatic compound
- Pyrrole
- Ketone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Azacycle
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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