| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:34:30 UTC |
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| Updated at | 2022-09-12 14:34:30 UTC |
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| NP-MRD ID | NP0329812 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 5-(4-chloro-3,6-dihydroxy-2,6,8-trimethyl-octahydro-1h-naphthalen-1-yl)penta-2,4-dienoic acid |
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| Description | 5-(4-Chloro-3,6-dihydroxy-2,6,8-trimethyl-decahydronaphthalen-1-yl)penta-2,4-dienoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on 5-(4-chloro-3,6-dihydroxy-2,6,8-trimethyl-decahydronaphthalen-1-yl)penta-2,4-dienoic acid. |
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| Structure | CC1CC(C)(O)CC2C(Cl)C(O)C(C)C(C=CC=CC(O)=O)C12 InChI=1S/C18H27ClO4/c1-10-8-18(3,23)9-13-15(10)12(6-4-5-7-14(20)21)11(2)17(22)16(13)19/h4-7,10-13,15-17,22-23H,8-9H2,1-3H3,(H,20,21) |
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| Synonyms | | Value | Source |
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| 5-(4-Chloro-3,6-dihydroxy-2,6,8-trimethyl-decahydronaphthalen-1-yl)penta-2,4-dienoate | Generator |
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| Chemical Formula | C18H27ClO4 |
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| Average Mass | 342.8600 Da |
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| Monoisotopic Mass | 342.15979 Da |
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| IUPAC Name | 5-(4-chloro-3,6-dihydroxy-2,6,8-trimethyl-decahydronaphthalen-1-yl)penta-2,4-dienoic acid |
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| Traditional Name | 5-(4-chloro-3,6-dihydroxy-2,6,8-trimethyl-octahydro-1H-naphthalen-1-yl)penta-2,4-dienoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC1CC(C)(O)CC2C(Cl)C(O)C(C)C(C=CC=CC(O)=O)C12 |
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| InChI Identifier | InChI=1S/C18H27ClO4/c1-10-8-18(3,23)9-13-15(10)12(6-4-5-7-14(20)21)11(2)17(22)16(13)19/h4-7,10-13,15-17,22-23H,8-9H2,1-3H3,(H,20,21) |
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| InChI Key | LQERRSZNVUJFFC-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 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 | Medium-chain fatty acids |
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| Alternative Parents | |
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| Substituents | - Medium-chain fatty acid
- Hydroxy fatty acid
- Halogenated fatty acid
- Unsaturated fatty acid
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Halohydrin
- Chlorohydrin
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Carbonyl group
- Alkyl halide
- Alkyl chloride
- Alcohol
- 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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