| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-04-11 17:01:44 UTC |
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| Update date | 2019-08-01 18:41:38 UTC |
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| Primary ID | FDB021815 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Behenic acid |
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| Description | Behenic acid, also known as docosanoate or 1-docosanoic acid, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review a significant number of articles have been published on Behenic acid. |
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| CAS Number | 112-85-6 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Not Available | Not Available |
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| Predicted Properties | Not Available |
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| Chemical Formula | C22H44O2 |
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| IUPAC name | |
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| InChI Identifier | InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24) |
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| InChI Key | UKMSUNONTOPOIO-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCCCCCCCCCCCCCCCCCC(O)=O |
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| Average Molecular Weight | 340.5836 |
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| Monoisotopic Molecular Weight | 340.334130652 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 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 | Very long-chain fatty acids |
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| Alternative Parents | |
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| Substituents | - Very long-chain 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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| 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 | Solid | |
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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 | |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | Not Available |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 7923 |
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| ChEMBL ID | CHEMBL1173474 |
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| KEGG Compound ID | C08281 |
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| Pubchem Compound ID | 8215 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 28941 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB00944 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CPW86-E:CPW86-E |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | BEHENIC-ACID|DOCOSANOIC-ACID |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00001211 |
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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 | Behenic_acid |
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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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| cosmetic | 64857 | The role played by a substance in enhancing the appearance or odour of the human body; a name given to the substance itself or to a component of it. | 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 | show |
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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 | — Saxholt, E., et al. 'Danish food composition databank, revision 7.' Department of Nutrition, National Food Institute, Technical University of Denmark (2008).
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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