| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-05-02 11:50:40 UTC |
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| Update date | 2018-05-04 14:26:28 UTC |
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| FoodComEx ID | PC001162 |
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| FoodDB Record | FDB022047 |
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| Chemical Information |
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| Name | 3-Hydroxyphenylacetic acid |
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| Description | 3-Hydroxyphenylacetic acid is a rutin metabolite and an antioxidant. It has a protective biological activity in human. It is a substrate of enzyme 4-hydroxyphenylacetate 3-monooxygenase [EC 1.14.13.3] in the pathway tyrosine metabolism. (KEGG, PMID 155437) [HMDB] |
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| CAS Number | 621-37-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (3-hydroxy-phenyl)-acetate | hmdb | | (3-hydroxy-phenyl)-acetic acid | hmdb | | (m-Hydroxyphenyl)acetate | Generator | | (m-Hydroxyphenyl)acetic acid | ChEBI | | 3-hydroxy-benzeneacetate | hmdb | | 3-hydroxy-benzeneacetic acid | hmdb | | 3-Hydroxybenzeneacetate | Generator | | 3-Hydroxybenzeneacetic acid | ChEBI | | 3-Hydroxyphenylacetate | hmdb | | 3-Hydroxyphenylacetic acid | hmdb | | m-hydroxyphenylacetate | hmdb | | m-hydroxyphenylacetic acid | hmdb |
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| Chemical Formula | C8H8O3 |
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| IUPAC name | 2-(3-hydroxyphenyl)acetic acid |
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| InChI Identifier | InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) |
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| InChI Key | FVMDYYGIDFPZAX-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)CC1=CC(O)=CC=C1 |
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| Average Molecular Weight | 152.1473 |
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| Monoisotopic Molecular Weight | 152.047344122 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. |
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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 | 1-hydroxy-4-unsubstituted benzenoids |
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| Direct Parent | 1-hydroxy-4-unsubstituted benzenoids |
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| Alternative Parents | |
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| Substituents | - 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 | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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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 | 1 to 2 mg |
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| Delivery Time | 2 weeks |
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| Storage Form | powder |
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| Storage Conditions | RT |
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| Stability | Not Available |
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| Purity | unknown |
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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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| Contact Name | Contact Institution | Contact Email |
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| Augustin Scalbert | International Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372 | scalberta@iarc.fr |
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| Commercial Vendors |
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| AKSci | A054 |
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| AKSci | J92448 |
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| Fluka | HMDB0000440 |
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| MetaSci | HMDB0000440 |
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| Toronto Research Chemicals | H949070 |
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