Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:29 UTC |
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Update date | 2019-11-26 02:54:34 UTC |
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Primary ID | FDB000222 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3,4-Dimethoxybenzoic acid |
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Description | 3,4-dimethoxybenzoic acid, also known as veratric acid or 3,4-dimethylprotocatechuic acid, belongs to P-methoxybenzoic acids and derivatives class of compounds. Those are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. 3,4-dimethoxybenzoic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 3,4-dimethoxybenzoic acid can be synthesized from benzoic acid. 3,4-dimethoxybenzoic acid is also a parent compound for other transformation products, including but not limited to, 3beta-[(O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one, 3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one, and 3beta-[(O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one. 3,4-dimethoxybenzoic acid can be found in coriander and olive, which makes 3,4-dimethoxybenzoic acid a potential biomarker for the consumption of these food products. |
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CAS Number | 93-07-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C9H10O4 |
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IUPAC name | 3,4-dimethoxybenzoic acid |
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InChI Identifier | InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11) |
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InChI Key | DAUAQNGYDSHRET-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(OC)C=C(C=C1)C(O)=O |
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Average Molecular Weight | 182.1733 |
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Monoisotopic Molecular Weight | 182.057908808 |
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Classification |
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Description | Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | P-methoxybenzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - P-methoxybenzoic acid or derivatives
- M-methoxybenzoic acid or derivatives
- O-dimethoxybenzene
- Dimethoxybenzene
- Benzoic acid
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Benzoyl
- Alkyl aryl ether
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Ontology | No ontology term |
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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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GC-MS | 3,4-Dimethoxybenzoic acid, non-derivatized, GC-MS Spectrum | splash10-001i-6900000000-4a8e98b69d84f09a207d | Spectrum | GC-MS | 3,4-Dimethoxybenzoic acid, non-derivatized, GC-MS Spectrum | splash10-001i-4900000000-cb469c325f86dcaebb63 | Spectrum | GC-MS | 3,4-Dimethoxybenzoic acid, non-derivatized, GC-MS Spectrum | splash10-001i-6900000000-4a8e98b69d84f09a207d | Spectrum | GC-MS | 3,4-Dimethoxybenzoic acid, non-derivatized, GC-MS Spectrum | splash10-001i-4900000000-cb469c325f86dcaebb63 | Spectrum | Predicted GC-MS | 3,4-Dimethoxybenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fs9-1900000000-7b7b6ee16c41bbeb8ea7 | Spectrum | Predicted GC-MS | 3,4-Dimethoxybenzoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0079-9660000000-f0ac17b7c31703cdd68b | Spectrum | Predicted GC-MS | 3,4-Dimethoxybenzoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3,4-Dimethoxybenzoic 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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MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , negative | splash10-000i-0900000000-b278ebee06358e45a484 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , negative | splash10-000i-0900000000-65cc74d2e20865936db9 | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0900000000-68319718835cc95c3de1 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0900000000-3112f03abf5146b7fdbc | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ff1-6900000000-ed8884f3fcc1216b34a3 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-6b3b62b879aa4d5e208e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0080-0900000000-10547cd32070770340ff | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05ir-7900000000-c21b16fa3776d4007851 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-c50ac015643e0db698cd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0019-0900000000-796d5f48c5cee4880d65 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ff0-9600000000-ae900b44493c1d073437 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-49a059652c5c432bc06e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-2d692dbb4687b9ffd794 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9300000000-cf393361be800fb908b2 | 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 | 7121 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | 419 |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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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 | 3,4-DIMETHOXY-BENZOIC-ACID|VERATRIC-ACID |
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BIGG ID | Not Available |
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KNApSAcK ID | C00035926 |
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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 | Not Available |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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