Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-04 18:55:56 UTC |
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Update Date | 2023-02-21 17:30:12 UTC |
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HMDB ID | HMDB0060733 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-(3-Hydroxyphenyl)-2-methyllactic acid |
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Description | 3-(3-Hydroxyphenyl)-2-methyllactic acid 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. 3-(3-Hydroxyphenyl)-2-methyllactic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). 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. 3-(3-Hydroxyphenyl)-2-methyllactic 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. |
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Structure | CC(O)(CC1=CC(O)=CC=C1)C(O)=O InChI=1S/C10H12O4/c1-10(14,9(12)13)6-7-3-2-4-8(11)5-7/h2-5,11,14H,6H2,1H3,(H,12,13) |
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Synonyms | Value | Source |
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3-(3-Hydroxyphenyl)-2-methyllactate | Generator |
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Chemical Formula | C10H12O4 |
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Average Molecular Weight | 196.1999 |
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Monoisotopic Molecular Weight | 196.073558872 |
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IUPAC Name | 2-hydroxy-3-(3-hydroxyphenyl)-2-methylpropanoic acid |
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Traditional Name | 2-hydroxy-3-(3-hydroxyphenyl)-2-methylpropanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(O)(CC1=CC(O)=CC=C1)C(O)=O |
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InChI Identifier | InChI=1S/C10H12O4/c1-10(14,9(12)13)6-7-3-2-4-8(11)5-7/h2-5,11,14H,6H2,1H3,(H,12,13) |
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InChI Key | DQCFPKHWBJEWFV-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
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alpha-hydroxy acid
- Monocyclic benzene moiety
- Hydroxy acid
- Benzenoid
- Tertiary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Alcohol
- Carbonyl group
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-(3-Hydroxyphenyl)-2-methyllactic acid,1TMS,isomer #1 | CC(CC1=CC=CC(O)=C1)(O[Si](C)(C)C)C(=O)O | 1919.7 | Semi standard non polar | 33892256 | 3-(3-Hydroxyphenyl)-2-methyllactic acid,1TMS,isomer #2 | CC(O)(CC1=CC=CC(O[Si](C)(C)C)=C1)C(=O)O | 1800.6 | Semi standard non polar | 33892256 | 3-(3-Hydroxyphenyl)-2-methyllactic acid,1TMS,isomer #3 | CC(O)(CC1=CC=CC(O)=C1)C(=O)O[Si](C)(C)C | 1853.1 | Semi standard non polar | 33892256 | 3-(3-Hydroxyphenyl)-2-methyllactic acid,2TMS,isomer #1 | CC(CC1=CC=CC(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)C(=O)O | 1882.6 | Semi standard non polar | 33892256 | 3-(3-Hydroxyphenyl)-2-methyllactic acid,2TMS,isomer #2 | CC(CC1=CC=CC(O)=C1)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1891.5 | Semi standard non polar | 33892256 | 3-(3-Hydroxyphenyl)-2-methyllactic acid,2TMS,isomer #3 | CC(O)(CC1=CC=CC(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C | 1811.0 | Semi standard non polar | 33892256 | 3-(3-Hydroxyphenyl)-2-methyllactic acid,3TMS,isomer #1 | CC(CC1=CC=CC(O[Si](C)(C)C)=C1)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1864.8 | Semi standard non polar | 33892256 | 3-(3-Hydroxyphenyl)-2-methyllactic acid,1TBDMS,isomer #1 | CC(CC1=CC=CC(O)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O | 2142.0 | Semi standard non polar | 33892256 | 3-(3-Hydroxyphenyl)-2-methyllactic acid,1TBDMS,isomer #2 | CC(O)(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O | 2068.4 | Semi standard non polar | 33892256 | 3-(3-Hydroxyphenyl)-2-methyllactic acid,1TBDMS,isomer #3 | CC(O)(CC1=CC=CC(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C | 2101.5 | Semi standard non polar | 33892256 | 3-(3-Hydroxyphenyl)-2-methyllactic acid,2TBDMS,isomer #1 | CC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O | 2374.0 | Semi standard non polar | 33892256 | 3-(3-Hydroxyphenyl)-2-methyllactic acid,2TBDMS,isomer #2 | CC(CC1=CC=CC(O)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2374.0 | Semi standard non polar | 33892256 | 3-(3-Hydroxyphenyl)-2-methyllactic acid,2TBDMS,isomer #3 | CC(O)(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C | 2319.2 | Semi standard non polar | 33892256 | 3-(3-Hydroxyphenyl)-2-methyllactic acid,3TBDMS,isomer #1 | CC(CC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2574.1 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-3900000000-89aa3c34e67c863ea485 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid GC-MS (3 TMS) - 70eV, Positive | splash10-0092-7549000000-3c2ac851ecdde1df11a1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 10V, Positive-QTOF | splash10-0f92-0900000000-3c3dd8da1304c81b0508 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 20V, Positive-QTOF | splash10-0a4i-0900000000-8c8312d016e2758369be | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 40V, Positive-QTOF | splash10-0a7i-7900000000-9ded8e094c739f9c9a57 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 10V, Negative-QTOF | splash10-0002-2900000000-e12b69c8af24bf1b1599 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 20V, Negative-QTOF | splash10-0udj-1900000000-bc3401dfdbe483af3449 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 40V, Negative-QTOF | splash10-0a59-1900000000-19f350e9dbcfb813e6c8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 10V, Positive-QTOF | splash10-0f6t-0900000000-80331bf6666a47c76e34 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 20V, Positive-QTOF | splash10-0a5c-2900000000-fce57d4726eb95e77c0d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 40V, Positive-QTOF | splash10-056r-9300000000-e6bd34df1b1808e9561f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 10V, Negative-QTOF | splash10-0002-2900000000-7dac915bc48f2a3a4e7b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 20V, Negative-QTOF | splash10-001i-1900000000-cb8e1342327403aa055a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-Hydroxyphenyl)-2-methyllactic acid 40V, Negative-QTOF | splash10-0540-4900000000-399a68fb5a9411eee2db | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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