Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:23 UTC |
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Update date | 2019-11-26 03:15:24 UTC |
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Primary ID | FDB017904 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Hydroxy-6-(8-tridecenyl)benzoic acid |
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Description | 2-Hydroxy-6-(8-tridecenyl)benzoic acid belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. 2-Hydroxy-6-(8-tridecenyl)benzoic acid has been detected, but not quantified in, nuts. This could make 2-hydroxy-6-(8-tridecenyl)benzoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Hydroxy-6-(8-tridecenyl)benzoic acid. |
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CAS Number | 88640-88-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C20H30O3 |
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IUPAC name | 2-hydroxy-6-[(7Z)-tridec-7-en-1-yl]benzoic acid |
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InChI Identifier | InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h6-7,13,15-16,21H,2-5,8-12,14H2,1H3,(H,22,23)/b7-6- |
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InChI Key | NIHXXEQAKMXJMU-SREVYHEPSA-N |
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Isomeric SMILES | CCCCC\C=C/CCCCCCC1=C(C(O)=O)C(O)=CC=C1 |
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Average Molecular Weight | 318.4504 |
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Monoisotopic Molecular Weight | 318.219494826 |
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Classification |
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Description | Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Salicylic acids |
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Alternative Parents | |
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Substituents | - Salicylic acid
- Benzoic acid
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Vinylogous acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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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 | 2-Hydroxy-6-(8-tridecenyl)benzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0bt9-4940000000-d137623b6bbf5033b380 | Spectrum | Predicted GC-MS | 2-Hydroxy-6-(8-tridecenyl)benzoic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-7707900000-b7e85f0c769e2424ad96 | Spectrum | Predicted GC-MS | 2-Hydroxy-6-(8-tridecenyl)benzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0139000000-8d2ce45d5e24615ee947 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gl0-6954000000-5947c6da3c651c3e1ced | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-5920000000-153ef1c515d646a7bcd1 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01b9-0079000000-eb1876062dd94e939c24 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0091000000-7d2049b4494b30376ab9 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-1390000000-47477236061057e86f52 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0019000000-48eeb5e420013107e7ce | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0193000000-abe76d2cef083e36e4f4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-029l-2940000000-f77cd71fecd61e854add | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0109000000-23a921452f38fd0c6ef4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014l-6967000000-6757dd1a325b33cf6e35 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066u-9500000000-c44aabf6e172c1372089 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30777262 |
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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 | HMDB38521 |
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CRC / DFC (Dictionary of Food Compounds) ID | LBQ68-X:LBQ69-Y |
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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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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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