Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:06:04 UTC |
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Update date | 2019-11-26 02:59:46 UTC |
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Primary ID | FDB004049 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Sterculic acid |
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Description | Sterculic acid, also known as 2-octyl-1-cyclopropene-1-octanoic acid or 8-(2-octyl-cycloprop-1-enyl)-octansaeure, is a member of the class of compounds known as medium-chain fatty acids. Medium-chain fatty acids are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Thus, sterculic acid is considered to be a fatty acid lipid molecule. Sterculic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Sterculic acid can be found in peanut and roselle, which makes sterculic acid a potential biomarker for the consumption of these food products. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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2-Octyl-1-cyclopropene-1-octanoic acid | ChEBI | 8-(2-Octyl-cycloprop-1-enyl)-octansaeure | ChEBI | 9,10-Methylene-9-octadecenoic acid | ChEBI | 9,10-MT 9C-18:1 | ChEBI | Omega-(2-N-octylcycloprop-1-enyl)octanoic acid | ChEBI | Sterculia-saeure | ChEBI | Sterculinic acid | ChEBI | Sterculinsaeure | ChEBI | 2-Octyl-1-cyclopropene-1-octanoate | Generator | 9,10-Methylene-9-octadecenoate | Generator | Omega-(2-N-octylcycloprop-1-enyl)octanoate | Generator | Sterculinate | Generator | Sterculate | Generator |
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Predicted Properties | |
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Chemical Formula | C19H34O2 |
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IUPAC name | 8-(2-octylcycloprop-1-en-1-yl)octanoic acid |
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InChI Identifier | InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21) |
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InChI Key | PQRKPYLNZGDCFH-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCCC1=C(CCCCCCCC(O)=O)C1 |
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Average Molecular Weight | 294.4721 |
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Monoisotopic Molecular Weight | 294.255880332 |
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Classification |
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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
- 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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Ontology | No ontology term |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002b-0190000000-44122d0aac712b180613 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0072-4950000000-b41e62e3ccae6450ad9e | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000y-9620000000-d054c38ed192c07b1265 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0090000000-71035a7c3151ab513810 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0007-1190000000-1232a2eb18246d54734d | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9330000000-c26aee1e73f2f5f8fa22 | JSpectraViewer |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | CPD94-O:CPD94-O |
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EAFUS ID | Not Available |
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Dr. Duke ID | STERCULIC-ACID |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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delta9-desaturase inhibitor | 23924 | A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. | DUKE | insecticide | 24852 | Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. | DUKE | juvabional | | | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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