Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 16:35:55 UTC |
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Update Date | 2021-09-23 16:35:55 UTC |
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HMDB ID | HMDB0302286 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Malvalic acid |
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Description | Malvalic acid, also known as 2-octyl-1-cyclopropene-1-heptanoic acid or 8,9-methylen-8-heptadecensaeure, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, malvalic acid is considered to be a fatty acid lipid molecule. Malvalic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Malvalic acid can be found in peanut and roselle, which makes malvalic acid a potential biomarker for the consumption of these food products. Malvalic acid is a cyclopropenic fatty acid found in cottonseed oil. The cyclopropene ring is thought to be one of the causes of abnormalities that develop in animals that ingest cottonseed oil. This reactivity could be cause for concern depending on concentration. Hydrogenation of the oil destroys malvalic acid . |
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Structure | CCCCCCCCC1=C(CCCCCCC(O)=O)C1 InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20) |
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Synonyms | Value | Source |
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2-Octyl-1-cyclopropene-1-heptanoic acid | ChEBI | 8,9-Methylen-8-heptadecensaeure | ChEBI | 8,9-Methylene-8Z-heptadecenoic acid | ChEBI | Malvalsaeure | ChEBI | 2-Octyl-1-cyclopropene-1-heptanoate | Generator | 8,9-Methylene-8Z-heptadecenoate | Generator | Malvalate | Generator |
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Chemical Formula | C18H32O2 |
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Average Molecular Weight | 280.4455 |
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Monoisotopic Molecular Weight | 280.240230268 |
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IUPAC Name | 7-(2-octylcycloprop-1-en-1-yl)heptanoic acid |
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Traditional Name | malvalic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCC1=C(CCCCCCC(O)=O)C1 |
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InChI Identifier | InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20) |
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InChI Key | HPSSZFFAYWBIPY-UHFFFAOYSA-N |
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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
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available | Show more...
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