| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 23:30:49 UTC |
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| Updated at | 2022-09-08 23:30:49 UTC |
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| NP-MRD ID | NP0275690 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 9-(1,6-dimethyl-2-propyl-4a,5,8,8a-tetrahydro-2h-naphthalen-1-yl)-8-methylnona-2,4,6,8-tetraenoic acid |
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| Description | 9-(1,6-Dimethyl-2-propyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl)-8-methylnona-2,4,6,8-tetraenoic acid belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. 9-(1,6-dimethyl-2-propyl-4a,5,8,8a-tetrahydro-2h-naphthalen-1-yl)-8-methylnona-2,4,6,8-tetraenoic acid is found in Talaromyces verruculosus. Based on a literature review very few articles have been published on 9-(1,6-dimethyl-2-propyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl)-8-methylnona-2,4,6,8-tetraenoic acid. |
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| Structure | CCCC1C=CC2CC(C)=CCC2C1(C)C=C(C)C=CC=CC=CC(O)=O InChI=1S/C25H34O2/c1-5-10-22-15-14-21-17-19(2)13-16-23(21)25(22,4)18-20(3)11-8-6-7-9-12-24(26)27/h6-9,11-15,18,21-23H,5,10,16-17H2,1-4H3,(H,26,27) |
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| Synonyms | | Value | Source |
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| 9-(1,6-Dimethyl-2-propyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl)-8-methylnona-2,4,6,8-tetraenoate | Generator |
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| Chemical Formula | C25H34O2 |
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| Average Mass | 366.5450 Da |
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| Monoisotopic Mass | 366.25588 Da |
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| IUPAC Name | 9-(1,6-dimethyl-2-propyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl)-8-methylnona-2,4,6,8-tetraenoic acid |
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| Traditional Name | 9-(1,6-dimethyl-2-propyl-4a,5,8,8a-tetrahydro-2H-naphthalen-1-yl)-8-methylnona-2,4,6,8-tetraenoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CCCC1C=CC2CC(C)=CCC2C1(C)C=C(C)C=CC=CC=CC(O)=O |
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| InChI Identifier | InChI=1S/C25H34O2/c1-5-10-22-15-14-21-17-19(2)13-16-23(21)25(22,4)18-20(3)11-8-6-7-9-12-24(26)27/h6-9,11-15,18,21-23H,5,10,16-17H2,1-4H3,(H,26,27) |
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| InChI Key | LRLMBKDNFKCUAP-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 bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
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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 | Monoterpenoids |
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| Direct Parent | Bicyclic monoterpenoids |
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| Alternative Parents | |
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| Substituents | - Bicyclic monoterpenoid
- Medium-chain fatty acid
- Branched fatty acid
- Methyl-branched fatty acid
- Unsaturated fatty acid
- Fatty acyl
- Fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic 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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