| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:31:07 UTC |
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| Update date | 2017-01-19 02:36:26 UTC |
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| FoodComEx ID | PC000520 |
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| FoodDB Record | FDB022719 |
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| Chemical Information |
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| Name | 3,4-Dihydroxymandelic acid |
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| Description | 3,4-Dihydroxymandelic acid is is a minor metabolite of norepinephrine in humans (PMID 12649306). Patients with neuroblastoma experience elevated levels of 3,4-Dihydroxymandelic acid and other Catecholamines metabolites, and their presence in urine is a good indicator for diagnosis and follow-up (PMID 8193481) [HMDB]. 3,4-Dihydroxymandelic acid is found in many foods, some of which are anise, common wheat, dill, and sugar apple. |
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| CAS Number | 775-01-9 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (3,4-Dihydroxyphenyl)(hydroxy)acetate | Generator | | (3,4-Dihydroxyphenyl)(hydroxy)acetic acid | ChEBI | | 3,4 Dihydroxymandelate | hmdb | | 3,4 Dihydroxymandelic acid | hmdb | | 3,4-Dihydroxymandelate | hmdb | | 3,4-Dihydroxyphenylglycolate | hmdb | | 3,4-Dihydroxyphenylglycolic acid | hmdb | | Dihydroxymandelate | hmdb | | Dihydroxymandelic acid | hmdb | | DOMA | ChEBI |
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| Chemical Formula | C8H8O5 |
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| IUPAC name | 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid |
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| InChI Identifier | InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) |
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| InChI Key | RGHMISIYKIHAJW-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(C(O)=O)C1=CC=C(O)C(O)=C1 |
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| Average Molecular Weight | 184.1461 |
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| Monoisotopic Molecular Weight | 184.037173366 |
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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
- Alpha-hydroxy acid
- Monocyclic benzene moiety
- Hydroxy acid
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Alcohol
- Organooxygen compound
- Aromatic alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- 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 | Production upon request, up to 50 mg |
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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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| Toronto Research Chemicals | D453000 |
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