{"ymdb_id":"YMDB00891","created_at":"2011-05-29T19:02:04.000Z","updated_at":"2016-09-08T18:36:02.000Z","name":"Phenylacetic acid","cas":"103-82-2","state":"Solid","melting_point":"76.7 oC","description":"Phenylacetate is a carboxylic acid ester found in essential oils (e.g. neroli, rose oil) and in many fruits. It is responsible for honey-like aromas. As a result it is used as a perfumery and flavoring ingredient.","experimental_water_solubility":"16.6 mg/mL at 20 oC [CHIOU,CT et al. (1977)]","experimental_logp_hydrophobicity":"1.41 [HANSCH,C ET AL. (1995)]","location":"cytoplasm","synthesis_reference":"Zhou, Shu-jing; Li, Jin-lian; Luan, Fang.  New synthetic method for benzeneacetic acid.    Huaxue Yu Shengwu Gongcheng  (2005),  22(2),  43-44.","chebi_id":"30745","hmdb_id":"HMDB00209","kegg_id":"C07086","pubchem_id":"999","cs_id":"10181341","foodb_id":null,"wikipedia_link":"Phenylacetic_acid","biocyc_id":"PHENYLACETATE","iupac":"2-phenylacetic acid","traditional_iupac":"ω-phenylacetic acid","logp":"1.610994105333333","pka":null,"alogps_solubility":"3.61e+00 g/l","alogps_logp":"1.72","alogps_logs":"-1.58","acceptor_count":"2","donor_count":"1","rotatable_bond_count":"2","polar_surface_area":"37.3","refractivity":"37.3656","polarizability":"13.849901131444868","formal_charge":"0","physiological_charge":"-1","pka_strongest_basic":null,"pka_strongest_acidic":"4.546943579612796","bioavailability":"1","number_of_rings":"1","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["2-Phenylacetate","2-Phenylacetic acid","2-phenylethanoate","2-phenylethanoic acid","a-Toluate","a-Toluic acid","alpha-Toluate","alpha-Toluic acid","Benzeneacetate","Benzeneacetic acid","Benzylformate","Benzylformic acid","omega-Phenylacetate","omega-Phenylacetic acid","Phenylacetate","Phenylacetic acid","Phenylethanoate","Phenylethanoic acid","w-Phenylacetate","w-Phenylacetic acid"],"pathways":[{"name":"Phenylalanine metabolism","kegg_map_id":"00360"}],"growth_conditions":[],"references":[{"pubmed_id":18846089,"citation":"Herrgard, M. J., Swainston, N., Dobson, P., Dunn, W. B., Arga, K. Y., Arvas, M., Bluthgen, N., Borger, S., Costenoble, R., Heinemann, M., Hucka, M., Le Novere, N., Li, P., Liebermeister, W., Mo, M. L., Oliveira, A. P., Petranovic, D., Pettifer, S., Simeonidis, E., Smallbone, K., Spasic, I., Weichart, D., Brent, R., Broomhead, D. S., Westerhoff, H. V., Kirdar, B., Penttila, M., Klipp, E., Palsson, B. O., Sauer, U., Oliver, S. G., Mendes, P., Nielsen, J., Kell, D. B. (2008). \"A consensus yeast metabolic network reconstruction obtained from a community approach to systems biology.\" Nat Biotechnol 26:1155-1160."},{"pubmed_id":12902239,"citation":"Vuralhan, Z., Morais, M. A., Tai, S. L., Piper, M. D., Pronk, J. T. (2003). \"Identification and characterization of phenylpyruvate decarboxylase genes in Saccharomyces cerevisiae.\" Appl Environ Microbiol 69:4534-4541."}],"proteins":[{"created_at":"2011-05-24T20:24:23.000Z","updated_at":"2011-07-22T17:54:08.000Z","name":"Aldehyde dehydrogenase [NAD(P)+] 1","uniprot_id":"P47771","uniprot_name":"ALDH2_YEAST","enzyme":true,"transporter":false,"gene_name":"ALD2","num_residues":506,"molecular_weight":"55187.39844","theoretical_pi":"5.24","general_function":"Involved in oxidoreductase activity","specific_function":"An aldehyde + NAD(P)(+) + H(2)O = an acid + NAD(P)H","reactions":[{"id":1298,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1307,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2315,"direction":"\u003e","locations":"Cytoplasm (Potential)","altext":"An aldehyde + NAD(P)(+) + H(2)O = an acid + NAD(P)H.","export":false,"pw_reaction_id":null,"source":null}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":"Cytoplasm (Potential)","genbank_gene_id":"X85987","genbank_protein_id":"758648","gene_card_id":"ALD2","chromosome_location":"chromosome 13","locus":"YMR170C","synonyms":[],"enzyme_classes":["1.2.1.5"],"go_classes":[{"category":"Component","description":" Not Available"},{"category":"Function","description":" catalytic activity"},{"category":"Function","description":" oxidoreductase activity"},{"category":"Process","description":" metabolic process"},{"category":"Process","description":" oxidation reduction"}],"pfams":[{"name":"Aldedh","identifier":"PF00171"}],"pathways":[{"name":"Glycolysis / Gluconeogenesis","kegg_map_id":"00010"},{"name":"Histidine metabolism","kegg_map_id":"00340"},{"name":"Tyrosine metabolism","kegg_map_id":"00350"},{"name":"Phenylalanine 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dehydrogenase [NAD(P)+] 2","uniprot_id":"P54114","uniprot_name":"ALDH3_YEAST","enzyme":true,"transporter":false,"gene_name":"ALD3","num_residues":506,"molecular_weight":"55384.80078","theoretical_pi":"5.42","general_function":"Involved in oxidoreductase activity","specific_function":"An aldehyde + NAD(P)(+) + H(2)O = an acid + NAD(P)H","reactions":[{"id":1298,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1307,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2315,"direction":"\u003e","locations":"Cytoplasm (Potential)","altext":"An aldehyde + NAD(P)(+) + H(2)O = an acid + NAD(P)H.","export":false,"pw_reaction_id":null,"source":null},{"id":3763,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006287","source":"Smpdb"},{"id":3764,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006418","source":"Smpdb"}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":null,"genbank_gene_id":"Z49705","genbank_protein_id":"825574","gene_card_id":"ALD3","chromosome_location":"chromosome 13","locus":"YMR169C","synonyms":[],"enzyme_classes":["1.2.1.5"],"go_classes":[{"category":"Component","description":" Not Available"},{"category":"Function","description":" catalytic activity"},{"category":"Function","description":" oxidoreductase activity"},{"category":"Process","description":" metabolic process"},{"category":"Process","description":" oxidation reduction"}],"pfams":[{"name":"Aldedh","identifier":"PF00171"}],"pathways":[{"name":"Glycolysis / Gluconeogenesis","kegg_map_id":"00010"},{"name":"Histidine metabolism","kegg_map_id":"00340"},{"name":"Tyrosine metabolism","kegg_map_id":"00350"},{"name":"Phenylalanine metabolism","kegg_map_id":"00360"},{"name":"beta-Alanine metabolism","kegg_map_id":"00410"},{"name":"Glycerol metabolism","kegg_map_id":null}],"gene_sequence":"ATGCCTACCTTGTATACTGATATCGAAATCCCACAATTGAAAATCTCTTTAAAGCAACCGCTAGGGTTGTTTATCAACAATGAGTTTTGTCCATCATCAGATGGAAAGACCATCGAAACTGTGAACCCAGCTACTGGCGAACCGATAACATCCTTCCAAGCAGCTAACGAAAAGGATGTAGACAAAGCTGTGAAAGCTGCCAGGGCTGCTTTTGATAACGTTTGGTCGAAGACATCTTCTGAGCAACGTGGTATTTATCTTTCAAACTTATTAAAACTTATTGAGGAGGAGCAAGACACACTTGCCGCATTAGAGACTTTAGACGCTGGTAAGCCTTTCCATTCCAATGCTAAACAAGACTTAGCCCAGATTATAGAACTTACAAGATACTATGCGGGGGCGGTCGACAAGTTCAATATGGGTGAAACCATTCCATTGACTTTTAACAAGTTTGCATATACTCTAAAAGTTCCTTTTGGCGTTGTTGCTCAAATCGTTCCATGGAATTATCCTCTAGCTATGGCTTGTAGAAAAATGCAAGGTGCCTTAGCGGCCGGTAACACGGTTATCATCAAACCTGCTGAAAATACCTCTCTATCTCTACTTTATTTTGCTACTTTAATTAAAAAAGCAGGTTTTCCACCTGGTGTTGTCAATGTCATTCCTGGTTATGGTTCCGTTGTGGGGAAAGCTTTAGGAACCCACATGGATATCGACAAAATATCTTTTACGGGAAGTACTAAGGTTGGCGGCTCAGTATTGGAAGCTTCCGGCCAATCGAACCTTAAGGATATCACACTAGAATGCGGTGGTAAGTCTCCTGCTCTTGTATTTGAAGATGCAGACCTTGATAAGGCTATAGAATGGGTAGCAAATGGTATTTTTTTTAATTCGGGACAGATCTGCACTGCAAACTCAAGAGTTTATGTTCAAAGTTCGATCTACGACAAGTTTGTTGAAAAGTTTAAAGAAACTGCAAAGAAGGAGTGGGATGTTGCAGGAAAATTTGATCCGTTTGATGAGAAATGCATCGTTGGTCCAGTTATATCAAGTACACAGTATGACCGCATCAAAAGTTACATAGAACGTGGTAAAAAGGAGGAAAAGTTGGACATGTTCCAGACCTCTGAATTTCCTATTGGTGGAGCTAAAGGCTACTTCATTCCCCCAACCATCTTCACTGATGTACCAGAAACATCTAAGTTGCTGCGTGATGAAATATTTGGCCCGGTTGTGGTTGTTAGCAAGTTCACAAATTATGATGACGCTCTGAAGCTGGCTAATGATACTTGCTACGGGCTCGCCTCTGCGGTCTTCACCAAAGATGTCAAGAAAGCGCACATGTTTGCTCGCGATATTAAAGCAGGAACTGTTTGGATCAATCAAACCAATCAAGAAGAAGCTAAAGTTCCTTTTGGCGGATTTAAGATGAGTGGTATTGGTAGAGAATCAGGCGACACCGGCGTTGATAACTATTTACAAATAAAATCAGTCCATGTGGATCTTTCATTGGATAAATAA","protein_sequence":"MPTLYTDIEIPQLKISLKQPLGLFINNEFCPSSDGKTIETVNPATGEPITSFQAANEKDVDKAVKAARAAFDNVWSKTSSEQRGIYLSNLLKLIEEEQDTLAALETLDAGKPFHSNAKQDLAQIIELTRYYAGAVDKFNMGETIPLTFNKFAYTLKVPFGVVAQIVPWNYPLAMACRKMQGALAAGNTVIIKPAENTSLSLLYFATLIKKAGFPPGVVNVIPGYGSVVGKALGTHMDIDKISFTGSTKVGGSVLEASGQSNLKDITLECGGKSPALVFEDADLDKAIEWVANGIFFNSGQICTANSRVYVQSSIYDKFVEKFKETAKKEWDVAGKFDPFDEKCIVGPVISSTQYDRIKSYIERGKKEEKLDMFQTSEFPIGGAKGYFIPPTIFTDVPETSKLLRDEIFGPVVVVSKFTNYDDALKLANDTCYGLASAVFTKDVKKAHMFARDIKAGTVWINQTNQEEAKVPFGGFKMSGIGRESGDTGVDNYLQIKSVHVDLSLDK"}]}