| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-19 00:34:21 UTC |
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| Updated at | 2020-11-18 16:35:08 UTC |
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| CannabisDB ID | CDB000387 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | Isoarachidic acid |
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| Description | Isoarachidic acid or 18-methylnonadecanoic acid, 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. Isoarachidic acid is a methyl-branched fatty acid that is nonadecanoic acid substituted by a methyl group at position 18. It is a methylated derivative of nonadecanoic acid. Isoarachidic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Nonadecanoic acid can be found in fats and vegetable oils, although it is rare. It is the major constituent of the substance secreted by soldiers of the termite Rhinotermes marginalis for defence purposes ( doi:10.1016/0305-0491(82)90489-8). Isoarachidic acid is one of the major saturated fatty acids found in the oil of cannabis seeds ( Ref:DOI ). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 18-Methylnonadecylic acid | ChEBI | | Isoarachidic acid | ChEBI | | 18-Methylnonadecylate | Generator | | Isoarachidate | Generator | | 18-Methylnonadecanoate | Generator |
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| Chemical Formula | C20H40O2 |
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| Average Molecular Weight | 312.54 |
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| Monoisotopic Molecular Weight | 312.3028 |
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| IUPAC Name | 18-methylnonadecanoic acid |
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| Traditional Name | isoarachidic acid |
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| CAS Registry Number | 6250-72-2 |
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| SMILES | CC(C)CCCCCCCCCCCCCCCCC(O)=O |
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| InChI Identifier | InChI=1S/C20H40O2/c1-19(2)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22) |
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| InChI Key | UCDAVJCKGYOYNI-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
- Methyl-branched fatty acid
- Branched 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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| Ontology |
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|
Not Available | | Physical Properties |
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| State | Solid |
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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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| Spectra |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Isoarachidic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| MS/MS | LC-MS/MS Spectrum - Orbitrap 9V, positive | splash10-03di-9616000000-f61e1c7bc35772dec4a2 | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Orbitrap 11V, positive | splash10-06y9-9401000000-27a432e085cca80c8366 | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Orbitrap 13V, positive | splash10-0abi-9300000000-17de3f9eec13c4db9ef5 | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - n/a 21V, positive | splash10-0l6u-0980000000-1275fd2d1921f2a45802 | 2020-07-22 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - n/a 21V, positive | splash10-004i-0490000000-2c09600a576c199ae913 | 2020-07-22 | View Spectrum |
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| NMR | Not Available |
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| Pathways |
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| Pathways | Not Available |
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| Protein Targets |
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| Enzymes | Not Available |
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| Transporters | Not Available |
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| Metal Bindings | Not Available |
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| Receptors | Not Available |
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| Transcriptional Factors | Not Available |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | Not Available |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | 4383090 |
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| PDB ID | Not Available |
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| ChEBI ID | 84899 |
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| References |
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| General References | Not Available |
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