| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-05-05 15:49:03 UTC |
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| Update Date | 2020-05-05 18:40:45 UTC |
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| BMDB ID | BMDB0109646 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | Protocatechuic acid |
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| 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. A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. Protocatechuic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Protocatechuic acid has been detected, but not quantified in, several different foods, such as dills, nuts, fireweeds, almonds, and muscadine grapes. This could make protocatechuic acid a potential biomarker for the consumption of these foods. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 4,5-Dihydroxybenzoic acid | ChEBI | | 4-Carboxy-1,2-dihydroxybenzene | ChEBI | | Protocatehuic acid | ChEBI | | 3,4-Dihydroxybenzoic acid | Kegg | | Protocatechuate | Kegg | | 4,5-Dihydroxybenzoate | Generator | | Protocatehuate | Generator | | 3,4-Dihydroxybenzoate | Generator | | Protocatechuic acid, monosodium salt | HMDB | | Protocatechuic acid, carboxy-14C-labeled | HMDB | | 2,4-Dihydroxybenzoate | HMDB | | 2,4-Dihydroxybenzoic acid | HMDB | | b-Resorcylate | HMDB | | b-Resorcylic acid | HMDB | | beta-Resorcylate | HMDB | | beta-Resorcylic acid | HMDB | | 3,4-DHBA | HMDB | | 1,2-Dihydroxybenzene-4-carboxylic acid | PhytoBank | | Protocatechoic acid | PhytoBank | | Proto-catechuic acid | PhytoBank | | Protocatechuic acid | HMDB |
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| Chemical Formula | C7H6O4 |
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| Average Molecular Weight | 154.121 |
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| Monoisotopic Molecular Weight | 154.026608673 |
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| IUPAC Name | 3,4-dihydroxybenzoic acid |
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| Traditional Name | 3,4-dihydroxybenzoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | OC(=O)C1=CC(O)=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) |
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| InChI Key | YQUVCSBJEUQKSH-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| 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. |
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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 | Hydroxybenzoic acid derivatives |
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| Alternative Parents | |
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| Substituents | - Dihydroxybenzoic acid
- Hydroxybenzoic acid
- Benzoic acid
- Benzoyl
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- 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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| Status | Detected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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