| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:29:19 UTC |
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| Update date | 2015-07-21 06:57:41 UTC |
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| Primary ID | FDB023397 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 9-OxoODE |
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| Description | 9-OxoODE belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. 9-OxoODE is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (10E,12Z)-9-Oxooctadeca-10,12-dienoate | hmdb | | (10E,12Z)-9-Oxooctadeca-10,12-dienoic acid | hmdb | | 9-keto-10e,12Z-Octadecadienoate | Generator | | 9-keto-10e,12Z-Octadecadienoic acid | ChEBI | | 9-KODE | hmdb | | 9-oxo-10e,12Z-Octadecadienoate | Generator | | 9-oxo-10e,12Z-Octadecadienoic acid | ChEBI | | 9-Oxo-ODE | hmdb |
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| Predicted Properties | |
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| Chemical Formula | C18H30O3 |
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| IUPAC name | (10E)-9-oxooctadeca-10,12-dienoic acid |
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| InChI Identifier | InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6?,14-11+ |
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| InChI Key | LUZSWWYKKLTDHU-KPWHUNMNSA-N |
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| Isomeric SMILES | CCCCCC=C\C=C\C(=O)CCCCCCCC(O)=O |
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| Average Molecular Weight | 294.429 |
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| Monoisotopic Molecular Weight | 294.219494826 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
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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 | Lineolic acids and derivatives |
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| Direct Parent | Lineolic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Octadecanoid
- Long-chain fatty acid
- Fatty acid
- Unsaturated fatty acid
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Ketone
- 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 | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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| Physico-Chemical Properties |
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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 | Not Available |
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| External Links |
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| ChemSpider ID | 8014803 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C14766 |
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| Pubchem Compound ID | 9839084 |
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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 | HMDB04669 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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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 | Not Available |
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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 | |
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