| Record Information |
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| Version | 1.0 |
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| Created at | 2006-05-22 14:17:35 UTC |
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| Updated at | 2020-11-24 22:12:05 UTC |
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| NP-MRD ID | NP0000010 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Petroselinic acid |
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| Description | Petroselinic acid, also known as 18:1N-6 or 6-octadecensaeure, 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. Petroselinic acid is a weakly acidic compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 18:1N-6 | ChEBI | | 6-Octadecensaeure | ChEBI | | C18:1N-6 | ChEBI | | Octadec-6-ensaeure | ChEBI | | Petroselinate | Generator | | Octadec-6-enoate | HMDB | | Petroselinic acid, (e)-isomer | HMDB | | Petroselinic acid, sodium salt, (Z)-isomer | HMDB | | Petroselenic acid | HMDB | | Petroselinic acid, (Z)-isomer | HMDB | | Petroselinic acid | MeSH |
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| Chemical Formula | C18H34O2 |
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| Average Molecular Weight | 282.468 |
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| Monoisotopic Molecular Weight | 282.255880335 |
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| IUPAC Name | octadec-6-enoic acid |
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| Traditional Name | 6-octadecenoic acid |
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| CAS Registry Number | 593-39-5 |
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| SMILES | CCCCCCCCCCCC=CCCCCC(O)=O |
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| InChI Identifier | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20) |
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| InChI Key | CNVZJPUDSLNTQU-UHFFFAOYSA-N |
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| Spectra |
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| | | Species of Origin |
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| Species | Animalia; Plantae |
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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
- Unsaturated fatty acid
- Straight chain fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | 29.8 °C | 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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