Record Information |
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Version | 1.0 |
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Creation date | 2012-01-13 17:26:00 UTC |
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Update date | 2015-07-21 07:01:19 UTC |
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Primary ID | FDB029823 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Hydroxy-4-methoxyphenyllactic acid |
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Description | 3-Hydroxy-4-methoxyphenyllactic 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. Based on a literature review very few articles have been published on 3-Hydroxy-4-methoxyphenyllactic acid. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H12O5 |
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IUPAC name | 2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid |
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InChI Identifier | InChI=1S/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4,8,11-12H,5H2,1H3,(H,13,14) |
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InChI Key | UIQJPTIJLALAGB-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC=C(CC(O)C(O)=O)C=C1O |
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Average Molecular Weight | 212.1993 |
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Monoisotopic Molecular Weight | 212.068473494 |
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Classification |
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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
- Methoxyphenol
- Phenol ether
- Phenoxy compound
- Methoxybenzene
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Monocyclic benzene moiety
- Hydroxy acid
- Benzenoid
- Alpha-hydroxy acid
- Secondary alcohol
- Ether
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Alcohol
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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Disposition | Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 3-Hydroxy-4-methoxyphenyllactic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014v-3900000000-2e69fbe2fdfcde38883d | Spectrum | Predicted GC-MS | 3-Hydroxy-4-methoxyphenyllactic acid, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03ki-9135400000-788880f6a786ba71175d | Spectrum | Predicted GC-MS | 3-Hydroxy-4-methoxyphenyllactic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-Hydroxy-4-methoxyphenyllactic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01p2-0930000000-98d292c4a943dea3ddaf | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ks-0900000000-abc24215c4e7d3d872ca | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05g1-6900000000-bbeaf03097ac828f1869 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-2590000000-9d2ebaa0effd0637e517 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01bl-2910000000-da1f20ef87a04eb84975 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-5900000000-95f7f3507d03e35f237b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-4190000000-8fe047b6a5125c101f17 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9600000000-8174c1dc5113e9c2eab1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-5900000000-5c7d375e47469632dfa0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-029i-0920000000-853dcf32c4b3204d6637 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1900000000-aaea046d94a5ede84480 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-6900000000-0d16a04ef759f06a67f6 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 21677754 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB41665 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | 976 |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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