| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:31:13 UTC |
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| Update date | 2017-01-19 02:36:27 UTC |
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| FoodComEx ID | PC000532 |
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| FoodDB Record | Not Available |
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| Chemical Information |
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| Name | Protocatechuic acid |
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| Description | Present in red wine and other plants sources. Protocatechuic acid is found in many foods, some of which are poppy, arrowhead, common salsify, and rowanberry. |
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| CAS Number | 99-50-3 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 2,4-Dihydroxybenzoate | HMDB | | 2,4-Dihydroxybenzoic acid | HMDB | | 3,4-Dihydroxybenzoate | biospider | | 3,4-Dihydroxybenzoic acid | ChEBI | | 4-Carboxy-1,2-dihydroxybenzene | manual | | 4,5-Dihydroxybenzoate | Generator | | 4,5-Dihydroxybenzoic acid | manual | | Benzoic acid, 3,4-dihydroxy- (9CI) | biospider | | Carbohydroquinonic acid | db_source | | Catechol-4-carboxylic acid | db_source | | Hypogallic acid | db_source | | Protocatechuate | biospider | | Protocatechuic acid | manual | | Protocatechuic acid, 8CI | db_source | | Protocatehuate | Generator | | Protocatehuic acid | ChEBI |
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| Chemical Formula | Not Available |
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| IUPAC name | Not Available |
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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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| Isomeric SMILES | OC(=O)C1=CC(O)=C(O)C=C1 |
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| Average Molecular Weight | 154.121 |
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| Monoisotopic Molecular Weight | 154.026608673 |
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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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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | 0.86 | HANSCH,C ET AL. (1995) |
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| Experimental Water Solubility | 18.2 mg/mL at 14 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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| Melting Point | Mp 195-196° (anhyd.) | DFC |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 1 g |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| AKSci | 7851AF |
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| AKSci | A141 |
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| AKSci | J91727 |
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| Cayman Chemical | 14916 |
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| MetaSci | HMDB0001856 |
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| Sigma-Aldrich | HMDB0001856 |
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| Toronto Research Chemicals | D451680 |
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