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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB100092 |
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Identification |
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| Name: |
2-aminobenzoylacetate |
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| Description: | Intermediate product in the production of the alkylquinolone products, HHQ, PQS, and DHQ. |
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Structure |
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| Synonyms: | Not Available |
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Chemical Formula: |
C9H8NO3 |
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| Average Molecular Weight: |
Not Available |
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| Monoisotopic Molecular
Weight: |
Not Available |
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| InChI Key: |
POAXUNDIOGWQOC-UHFFFAOYSA-M |
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| InChI: | InChI=1S/C9H9NO3/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4H,5,10H2,(H,12,13)/p-1 |
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| CAS
number: |
Not Available |
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| IUPAC Name: | 3-(2-aminophenyl)-3-oxopropanoate |
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Traditional IUPAC Name: |
Not Available |
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| SMILES: | C1=CC=C(C(=C1)C(=O)CC(=O)[O-])N |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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Kingdom |
Organic compounds |
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| Super Class | Organic oxygen compounds |
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Class |
Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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Direct Parent |
Alkyl-phenylketones |
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| Alternative Parents |
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| Substituents |
- Alkyl-phenylketone
- 3-phenylpropanoic-acid
- Benzoyl
- Aniline or substituted anilines
- Aryl alkyl ketone
- Beta-keto acid
- Monocyclic benzene moiety
- Benzenoid
- Keto acid
- 1,3-dicarbonyl compound
- Vinylogous amide
- Amino acid or derivatives
- Amino acid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Primary amine
- Organic anion
- Aromatic homomonocyclic compound
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| Molecular Framework |
Aromatic homomonocyclic compounds |
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| External Descriptors |
Not Available |
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Physical Properties |
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| State: |
Not Available |
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| Charge: | Not Available |
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Melting point: |
Not Available |
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| Experimental Properties: |
Not Available |
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| Predicted Properties |
| Property | Value | Source |
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| Molecular Weight |
178.167 g/mol | PubChem |
| XLogP3 |
2 | PubChem |
| Hydrogen Bond Donor Count |
1 | PubChem |
| Hydrogen Bond Acceptor Count |
4 | PubChem |
| Rotatable Bond Count |
2 | PubChem |
| Exact Mass |
178.05 g/mol | PubChem |
| Monoisotopic Mass |
178.05 g/mol | PubChem |
| Topological Polar Surface Area |
83.2 A^2 | PubChem |
| Heavy Atom Count |
13 | PubChem |
| Formal Charge |
-1 | PubChem |
| Complexity |
209 | PubChem |
| Isotope Atom Count |
0 | PubChem |
| Defined Atom Stereocenter Count |
0 | PubChem |
| Undefined Atom Stereocenter Count |
0 | PubChem |
| Defined Bond Stereocenter Count |
0 | PubChem |
| Undefined Bond Stereocenter Count |
0 | PubChem |
| Covalently-Bonded Unit Count |
1 | PubChem |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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Spectra |
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| Spectra: |
Not Available |
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References |
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| References: |
Not Available |
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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| External Links: |
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