| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:30:46 UTC |
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| Update date | 2017-01-19 02:36:24 UTC |
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| FoodComEx ID | PC000449 |
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| FoodDB Record | FDB022285 |
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| Chemical Information |
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| Name | Methylhippuric acid |
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| Description | Methylhippuric acid is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) which is an enzyme that catalyzes the chemical reaction:
acyl-CoA + glycine < -- > CoA + N-acylglycine
Methylhippuric acid is a metabolite of xylene which is an aromatic hydrocarbon widely used as a solvant. It'e level can be measured in urine of workers exposed to xylene (PMID 8689499). [HMDB] |
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| CAS Number | 1205-08-9 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Hippate methyl ester | Generator | | Hippic acid methyl ester | Generator | | Hippurate methyl ester | hmdb | | Hippuric acid methyl ester | hmdb | | Methyl (benzoylamino)acetate | hmdb | | Methyl benzoylaminoacetate | hmdb | | Methyl benzoylglycinate | hmdb | | Methyl hippurate | hmdb | | Methyl N-benzoylglycinate | hmdb | | N-benzoyl-Glycine methyl ester | hmdb | | N-Benzoylglycine methyl ester | hmdb |
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| Chemical Formula | C10H11NO3 |
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| IUPAC name | methyl 2-(phenylformamido)acetate |
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| InChI Identifier | InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13) |
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| InChI Key | XTKVNQKOTKPCKM-UHFFFAOYSA-N |
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| Isomeric SMILES | COC(=O)CNC(=O)C1=CC=CC=C1 |
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| Average Molecular Weight | 193.1992 |
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| Monoisotopic Molecular Weight | 193.073893223 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | N-acyl-alpha amino acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Alpha-amino acid ester
- N-acyl-alpha amino acid or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Methyl ester
- Carboxylic acid ester
- Carboximidic acid
- Carboximidic acid derivative
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- 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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| AKSci | X9429 |
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