Protocatechuic acid (FDB000847)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation date | 2010-04-08 22:04:44 UTC | ||||||||
| Update date | 2019-08-01 18:42:23 UTC | ||||||||
| Primary ID | FDB000847 | ||||||||
| Secondary Accession Numbers | Not Available | ||||||||
| Chemical Information | |||||||||
| FooDB Name | Protocatechuic acid | ||||||||
| Description | Protocatechuic acid, also known as protocatechuate or 3,4-dihydroxybenzoate, belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Protocatechuic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Protocatechuic acid has been detected, but not quantified in, several different foods, such as cornmints, ceylon cinnamons, macadamia nuts, spelts, and lingonberries. This could make protocatechuic acid a potential biomarker for the consumption of these foods. | ||||||||
| CAS Number | 99-50-3 | ||||||||
| Structure |  | ||||||||
| Synonyms | |||||||||
| Predicted Properties | Not Available | ||||||||
| Chemical Formula | C7H6O4 | ||||||||
| IUPAC name | |||||||||
| InChI Identifier | InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) | ||||||||
| InChI Key | YQUVCSBJEUQKSH-UHFFFAOYSA-N | ||||||||
| Isomeric SMILES | OC(=O)C1=CC(O)=C(O)C=C1 | ||||||||
| Average Molecular Weight | 154.121 | ||||||||
| Monoisotopic Molecular Weight | 154.026608673 | ||||||||
| Classification | |||||||||
| Description | Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. | ||||||||
| Kingdom | Organic compounds | ||||||||
| Super Class | Benzenoids | ||||||||
| Class | Benzene and substituted derivatives | ||||||||
| Sub Class | Benzoic acids and derivatives | ||||||||
| Direct Parent | Hydroxybenzoic acid derivatives | ||||||||
| Alternative Parents | |||||||||
| Substituents |
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| Molecular Framework | Aromatic homomonocyclic compounds | ||||||||
| External Descriptors |
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| Ontology | |||||||||
| Foods | |||||||||
| Physico-Chemical Properties | |||||||||
| Physico-Chemical Properties - Experimental | |||||||||
| Spectra | |||||||||
| Spectra | |||||||||
| EI-MS/GC-MS | Not Available | ||||||||
| MS/MS | Not Available | ||||||||
| NMR | Not Available | ||||||||
| External Links | |||||||||
| ChemSpider ID | 71 | ||||||||
| ChEMBL ID | CHEMBL37537 | ||||||||
| KEGG Compound ID | C00230 | ||||||||
| Pubchem Compound ID | 72 | ||||||||
| Pubchem Substance ID | Not Available | ||||||||
| ChEBI ID | 36062 | ||||||||
| Phenol-Explorer ID | 412 | ||||||||
| DrugBank ID | DB03946 | ||||||||
| HMDB ID | HMDB01856 | ||||||||
| CRC / DFC (Dictionary of Food Compounds) ID | BJS05-K:BJS05-K | ||||||||
| EAFUS ID | 932 | ||||||||
| Dr. Duke ID | 3,4-DIHYDROXYBENZOIC-ACID|PROTOCATECHUIC-ACID | ||||||||
| BIGG ID | Not Available | ||||||||
| KNApSAcK ID | C00002668 | ||||||||
| HET ID | DHB | ||||||||
| Food Biomarker Ontology | Not Available | ||||||||
| VMH ID | Not Available | ||||||||
| Flavornet ID | Not Available | ||||||||
| GoodScent ID | rw1183421 | ||||||||
| SuperScent ID | Not Available | ||||||||
| Wikipedia ID | Protocatechuic_acid | ||||||||
| Phenol-Explorer Metabolite ID | 412 | ||||||||
| Duplicate IDS | Not Available | ||||||||
| Old DFC IDS | Not Available | ||||||||
| Associated Foods | |||||||||
Processing... | |||||||||
| Biological Effects and Interactions | |||||||||
| Health Effects / Bioactivities | |||||||||
| Enzymes | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Biosynthesis | Not Available | ||||||||
| Organoleptic Properties | |||||||||
| Flavours | |||||||||
| Files | |||||||||
| MSDS | show | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| General Reference | Not Available | ||||||||
| Content Reference | — Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070. — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181. | ||||||||