| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:29:11 UTC |
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| Update date | 2017-01-19 02:36:16 UTC |
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| FoodComEx ID | PC000203 |
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| FoodDB Record | FDB000316 |
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| Chemical Information |
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| Name | 3,4-Dihydroxyphenylacetic acid |
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| Description | 3,4-Dihydroxyphenylacetic acid (DOPAC) is a metabolite of the neurotransmitter dopamine. 3,4-Dihydroxyphenylacetic acid is found in many foods, some of which are alaska blueberry, cauliflower, ucuhuba, and fox grape. |
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| CAS Number | 102-32-9 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (3,4-Dihydroxyphenyl)-acetic acid | HMDB | | (3,4-Dihydroxyphenyl)acetate | biospider | | (3,4-Dihydroxyphenyl)acetic acid | biospider | | 2-(3,4-DIHYDROXYPHENYL)acetate | Generator | | 2-(3,4-DIHYDROXYPHENYL)acetIC ACID | ChEBI | | 3,4-DHPOP | HMDB | | 3,4-Dihydroxy-benzene acetic acid | biospider | | 3,4-Dihydroxy-benzeneacetic acid | HMDB | | 3,4-Dihydroxy-phenylacetic acid | biospider | | 3,4-Dihydroxybenzene acetate | biospider | | 3,4-Dihydroxybenzene acetic acid | biospider | | 3,4-Dihydroxybenzeneacetate | HMDB | | 3,4-Dihydroxyphenyl acetate | biospider | | 3,4-Dihydroxyphenyl acetic acid | biospider | | 3,4-Dihydroxyphenylacetate | biospider | | DHY | HMDB | | Dihydroxyphenylacetate | HMDB | | Dihydroxyphenylacetic acid | HMDB | | DOPAC | db_source | | Dopacetate | biospider | | Dopacetic acid | db_source | | HAA | HMDB | | Homogentisic acid | HMDB | | Homoprotocatechuate | biospider | | Homoprotocatechuic acid | db_source |
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| Chemical Formula | C8H8O4 |
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| IUPAC name | 2-(3,4-dihydroxyphenyl)acetic acid |
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| InChI Identifier | InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) |
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| InChI Key | CFFZDZCDUFSOFZ-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)CC1=CC(O)=C(O)C=C1 |
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| Average Molecular Weight | 168.1467 |
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| Monoisotopic Molecular Weight | 168.042258744 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenols |
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| Sub Class | Benzenediols |
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| Direct Parent | Catechols |
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| Alternative Parents | |
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| Substituents | - Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | 0.98 | SANGSTER (1994) |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | 168 | |
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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 | J10416 |
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| AKSci | J92265 |
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| AKSci | X8606 |
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| AKSci | HMDB0001336 |
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| MetaSci | HMDB0001336 |
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| Toronto Research Chemicals | D454250 |
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