| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 18:41:53 UTC |
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| Update Date | 2016-11-09 01:17:32 UTC |
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| Accession Number | CHEM022609 |
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| Identification |
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| Common Name | 3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid |
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| Class | Small Molecule |
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| Description | 3-(3,4-Dihydroxyphenyl)-2-methylpropionic acid is a metabolite of carbidopa. Carbidopa (Lodosyn) is a drug given to people with Parkinson's disease in order to inhibit peripheral metabolism of levodopa. This property is significant in that it allows a greater proportion of peripheral levodopa to cross the blood brain barrier for central nervous system effect. (Wikipedia) |
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| Contaminant Sources | - HMDB Contaminants - Urine
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 3-(3,4-Dihydroxyphenyl)-2-methylpropionate | Generator | | 3-(3,4-Dihydroxyphenyl)-2-methylpropanoate | Generator |
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| Chemical Formula | C10H12O4 |
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| Average Molecular Mass | 196.200 g/mol |
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| Monoisotopic Mass | 196.074 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid |
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| Traditional Name | 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid |
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| SMILES | CC(CC1=CC(O)=C(O)C=C1)C(O)=O |
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| InChI Identifier | InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) |
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| InChI Key | GIIOASILGOFVPI-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Phenylpropanoic acids |
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| Sub Class | Not Available |
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| Direct Parent | Phenylpropanoic acids |
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| Alternative Parents | |
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| Substituents | - 3-phenylpropanoic-acid
- Phenylpropane
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-0900000000-f492d54822e1a6e7a466 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-006t-5149000000-5f5b5e3c7bd8a380d15a | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-f9adf533e36312b58008 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0umj-2900000000-80586179d13c91755bbc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zml-9800000000-0261e6c60ea51dade5f2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-49e59a29f2d81bdde19a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6t-1900000000-12754aeab1fd382d5bbc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-8900000000-3eaec55cf4f2aaa3b9d8 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0060735 |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 21563790 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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