| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:31:50 UTC |
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| Update date | 2017-01-19 02:36:32 UTC |
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| FoodComEx ID | PC000661 |
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| FoodDB Record | FDB022679 |
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| Chemical Information |
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| Name | 3-Pyridylacetic acid |
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| Description | 3-Pyridylacetic acid is a breakdown product of nicotine (and other tobacco alkaloids) and is part of the nicotine degradation pathway. It is formed from 4-(3-pyridyl)-butanoate. One alkaloid in particular, myosmine, appears to be a major source for 3-pyridylacetic acid. The alkaloid myosmine is present not only in tobacco products but also in various foods. Myosmine is easily nitrosated, yielding 4-hydroxy-1-(3-pyridyl)-1-butanone (HPB) and the esophageal tobacco carcinogen N'-nitrosonornicotine. The two major metabolites of myosmine metabolism have been identified as 3-pyridylacetic acid (20-26%) and 4-oxo-4-(3-pyridyl)butyric acid (50-60%) (PMID: 16079272). 3-pyridylacetatic acid is an analog of nicotinic acid. (PMID 13898750) [HMDB] |
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| CAS Number | 501-81-5 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 2-(3-Pyridyl)acetate | hmdb | | 2-(3-Pyridyl)acetic acid | hmdb | | 2-(Pyridin-3-yl)acetate | hmdb | | 2-(Pyridin-3-yl)acetic acid | hmdb | | 3-Carboxymethylpyridine | hmdb | | 3-Pyridylacetate | hmdb | | 3-Pyridylacetic acid | hmdb | | a-(3-Pyridyl)acetate | hmdb | | a-(3-Pyridyl)acetic acid | hmdb | | alpha-(3-Pyridyl)acetate | hmdb | | alpha-(3-Pyridyl)acetic acid | hmdb | | Coletin | hmdb | | Lessterol | hmdb | | Lioxone | hmdb | | Minedil | hmdb | | Piridil | hmdb | | Piristerol | hmdb | | Pyridin-3-ylacetate | hmdb | | Pyridin-3-ylacetic acid | hmdb | | Toneon | hmdb |
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| Chemical Formula | C7H7NO2 |
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| IUPAC name | 2-(pyridin-3-yl)acetic acid |
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| InChI Identifier | InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10) |
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| InChI Key | WGNUNYPERJMVRM-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)CC1=CN=CC=C1 |
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| Average Molecular Weight | 137.136 |
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| Monoisotopic Molecular Weight | 137.047678473 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyridines and derivatives |
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| Sub Class | Not Available |
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| Direct Parent | Pyridines and derivatives |
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| Alternative Parents | |
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| Substituents | - Pyridine
- Heteroaromatic compound
- Azacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 1 g |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| Not Available |
