| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:32:02 UTC |
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| Update date | 2017-01-19 02:36:33 UTC |
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| FoodComEx ID | PC000703 |
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| FoodDB Record | FDB022977 |
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| Chemical Information |
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| Name | Phenylpropiolic acid |
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| Description | Phenylpropiolic acid is one of a number of phenylpropanoid, natural products occurring in plants pathways involved in plant resistance providing building units of physical barriers against pathogen invasion, synthesizing an array of antibiotic compounds, and producing signals implicated in the mounting of plant resistance. (PMID 15199968)
Phenylpropiolic acid is a cis-pyrrolidinone that has been tested as an inhibitors of type II 17beta-hydroxysteroid dehydrogenase for the treatment of osteoporosis. (PMID 16806919) [HMDB] |
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| CAS Number | 637-44-5 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3-Phenyl-2-propynoate | hmdb | | 3-Phenyl-2-propynoic acid | hmdb | | 3-phenyl-propiolate | hmdb | | 3-phenyl-propiolic acid | hmdb | | 3-Phenylpropiolate | hmdb | | 3-Phenylpropiolic acid | hmdb | | 3-Phenylpropynoate | hmdb | | 3-Phenylpropynoic acid | hmdb | | b-phenylpropargylate | hmdb | | b-phenylpropargylic acid | hmdb | | beta-phenylpropargylate | hmdb | | beta-phenylpropargylic acid | hmdb | | phenyl-(8CI)propiolate | hmdb | | phenyl-(8CI)propiolic acid | hmdb | | phenyl-propiolate | hmdb | | phenyl-propiolic acid | hmdb | | Phenylacetylene monocarboxylate | hmdb | | Phenylacetylene monocarboxylic acid | hmdb | | Phenylacetylenecarboxylate | hmdb | | Phenylacetylenecarboxylic acid | hmdb | | Phenylpropiolate | hmdb | | Phenylpropioplate | hmdb | | Phenylpropioplic acid | hmdb | | Phenylpropynoate | hmdb | | Phenylpropynoic acid | hmdb |
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| Chemical Formula | C9H6O2 |
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| IUPAC name | 3-phenylprop-2-ynoic acid |
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| InChI Identifier | InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11) |
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| InChI Key | XNERWVPQCYSMLC-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)C#CC1=CC=CC=C1 |
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| Average Molecular Weight | 146.1427 |
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| Monoisotopic Molecular Weight | 146.036779436 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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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 | Not Available |
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| Direct Parent | Benzene and substituted derivatives |
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| Alternative Parents | |
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| Substituents | - Monocyclic benzene moiety
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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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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| AKSci | Z4982 |
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| Toronto Research Chemicals | P336305 |
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