Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-22 16:40:57 UTC |
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Update Date | 2021-09-22 16:40:57 UTC |
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HMDB ID | HMDB0301727 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | p-Coumaroyl glycolic acid |
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Description | P-coumaroyl glycolic acid is a member of the class of compounds known as coumaric acid esters. Coumaric acid esters are aromatic compounds containing an ester derivative of coumaric acid. P-coumaroyl glycolic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). P-coumaroyl glycolic acid can be found in lentils, which makes P-coumaroyl glycolic acid a potential biomarker for the consumption of this food product. |
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Structure | OC(=O)COC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C11H10O5/c12-9-4-1-8(2-5-9)3-6-11(15)16-7-10(13)14/h1-6,12H,7H2,(H,13,14)/b6-3+ |
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Synonyms | Value | Source |
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2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}acetate | Generator | p-Coumaroyl glycolate | Generator |
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Chemical Formula | C11H10O5 |
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Average Molecular Weight | 222.1941 |
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Monoisotopic Molecular Weight | 222.05282343 |
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IUPAC Name | 2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}acetic acid |
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Traditional Name | {[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)COC(=O)\C=C\C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C11H10O5/c12-9-4-1-8(2-5-9)3-6-11(15)16-7-10(13)14/h1-6,12H,7H2,(H,13,14)/b6-3+ |
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InChI Key | RMPWEBYRPJQKNT-ZZXKWVIFSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Coumaric acid esters |
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Alternative Parents | |
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Substituents | - Coumaric acid ester
- Coumaric acid or derivatives
- Cinnamic acid ester
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Fatty acyl
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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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 IndicesNot Available |
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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 - p-Coumaroyl glycolic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-2900000000-191ef144359006a6a923 | 2017-07-27 | 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 - p-Coumaroyl glycolic acid 10V, Positive-QTOF | splash10-00di-1490000000-9551d513ba17c6ef40ad | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl glycolic acid 20V, Positive-QTOF | splash10-0002-2930000000-73930f42508179ef582a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl glycolic acid 40V, Positive-QTOF | splash10-014j-6900000000-007ced050f9712ae375b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl glycolic acid 10V, Negative-QTOF | splash10-00dj-1790000000-17b865e5d38deeeb8fd0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl glycolic acid 20V, Negative-QTOF | splash10-0092-3930000000-01d5573e8b72d1106bd4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl glycolic acid 40V, Negative-QTOF | splash10-0002-5900000000-85535946cd8c757d9fbd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl glycolic acid 10V, Positive-QTOF | splash10-0002-0910000000-ffc9eb8d4003932f7286 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl glycolic acid 20V, Positive-QTOF | splash10-00kb-1900000000-735447454fb30a73b770 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl glycolic acid 40V, Positive-QTOF | splash10-016u-9600000000-df181b6b69a60a0eb91e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl glycolic acid 10V, Negative-QTOF | splash10-014i-0910000000-e0f88b2ea8751ecc424a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl glycolic acid 20V, Negative-QTOF | splash10-014i-1900000000-bdb5244c03c04b215d71 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Coumaroyl glycolic acid 40V, Negative-QTOF | splash10-014i-2900000000-8624cd560522f0cebc8b | 2021-10-21 | Wishart Lab | View Spectrum |
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