Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 03:40:48 UTC |
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Update Date | 2022-03-07 02:57:11 UTC |
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HMDB ID | HMDB0041756 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate |
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Description | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Based on a literature review very few articles have been published on Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate. |
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Structure | CC(C)OC(=O)C(O)CC1=CC(O)=C(O)C=C1 InChI=1S/C12H16O5/c1-7(2)17-12(16)11(15)6-8-3-4-9(13)10(14)5-8/h3-5,7,11,13-15H,6H2,1-2H3 |
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Synonyms | Value | Source |
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Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid | Generator | Propan-2-yl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid | HMDB |
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Chemical Formula | C12H16O5 |
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Average Molecular Weight | 240.2524 |
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Monoisotopic Molecular Weight | 240.099773622 |
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IUPAC Name | propan-2-yl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate |
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Traditional Name | isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)OC(=O)C(O)CC1=CC(O)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C12H16O5/c1-7(2)17-12(16)11(15)6-8-3-4-9(13)10(14)5-8/h3-5,7,11,13-15H,6H2,1-2H3 |
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InChI Key | ZYFWDUKUSGLMGL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Benzenediols |
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Direct Parent | Catechols |
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Alternative Parents | |
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Substituents | - Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- 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 | |
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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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Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate,1TMS,isomer #1 | CC(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)O[Si](C)(C)C | 1990.6 | Semi standard non polar | 33892256 | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate,1TMS,isomer #2 | CC(C)OC(=O)C(O)CC1=CC=C(O)C(O[Si](C)(C)C)=C1 | 1954.7 | Semi standard non polar | 33892256 | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate,1TMS,isomer #3 | CC(C)OC(=O)C(O)CC1=CC=C(O[Si](C)(C)C)C(O)=C1 | 1971.7 | Semi standard non polar | 33892256 | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate,2TMS,isomer #1 | CC(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C | 2019.6 | Semi standard non polar | 33892256 | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate,2TMS,isomer #2 | CC(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C | 1987.7 | Semi standard non polar | 33892256 | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate,2TMS,isomer #3 | CC(C)OC(=O)C(O)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1 | 2034.6 | Semi standard non polar | 33892256 | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate,3TMS,isomer #1 | CC(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C | 2075.7 | Semi standard non polar | 33892256 | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate,1TBDMS,isomer #1 | CC(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C | 2226.6 | Semi standard non polar | 33892256 | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate,1TBDMS,isomer #2 | CC(C)OC(=O)C(O)CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1 | 2200.3 | Semi standard non polar | 33892256 | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate,1TBDMS,isomer #3 | CC(C)OC(=O)C(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1 | 2229.5 | Semi standard non polar | 33892256 | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate,2TBDMS,isomer #1 | CC(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O[Si](C)(C)C(C)(C)C | 2493.9 | Semi standard non polar | 33892256 | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate,2TBDMS,isomer #2 | CC(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C | 2457.0 | Semi standard non polar | 33892256 | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate,2TBDMS,isomer #3 | CC(C)OC(=O)C(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1 | 2500.9 | Semi standard non polar | 33892256 | Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate,3TBDMS,isomer #1 | CC(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C | 2735.0 | 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 - Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uk9-3900000000-609823490e9cea044dd9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate GC-MS (3 TMS) - 70eV, Positive | splash10-014l-3019100000-098391a4d5eb8ce70356 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 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 - Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 10V, Positive-QTOF | splash10-022c-4980000000-87c60e08d08dcea89054 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 20V, Positive-QTOF | splash10-03k9-5910000000-898016e3044752e00d21 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 40V, Positive-QTOF | splash10-0006-9200000000-085bc83f5f0745fdfa2f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 10V, Negative-QTOF | splash10-0a4r-9380000000-cd134a736f3b45c716d1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 20V, Negative-QTOF | splash10-0a4i-9200000000-ba412f97fc2968a7b2e5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 40V, Negative-QTOF | splash10-0a4i-9000000000-512d3ae495971962a2a1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 10V, Negative-QTOF | splash10-0079-6390000000-ff740186112d1b148060 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 20V, Negative-QTOF | splash10-00di-7910000000-6e1a5cc219cc95bca68a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 40V, Negative-QTOF | splash10-05fr-9800000000-fd4c4b7a5bc0ff277976 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 10V, Positive-QTOF | splash10-0006-0790000000-969fb74fd59ea23f67c7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 20V, Positive-QTOF | splash10-0fki-0900000000-0567c32218dd2c4075d8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 40V, Positive-QTOF | splash10-0abc-4900000000-16ebf6d96f9921f4a272 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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