{"ymdb_id":"YMDB00572","created_at":"2011-05-29T18:32:11.000Z","updated_at":"2016-09-08T18:35:38.000Z","name":"isobutyl acetate","cas":"110-19-0","state":"Liquid","melting_point":"-98.8 oC","description":"Isobutyl acetate is the ester formed from isobutanol and acetic acid. Like many esters it has a fruity or floral smell at low concentrations and occurs naturally in raspberries, pears and other plants. It is responsible for fig-like aromas.","experimental_water_solubility":"6.3 mg/mL at 25 oC [YALKOWSKY,SH \u0026 DANNENFELSER,RM (1992)]","experimental_logp_hydrophobicity":"1.78 [HANSCH,C ET AL. (1995)]","location":"extracellular;cytoplasm","synthesis_reference":null,"chebi_id":"50569","hmdb_id":null,"kegg_id":null,"pubchem_id":"8038","cs_id":"7747","foodb_id":null,"wikipedia_link":"Isobutyl_acetate","biocyc_id":null,"iupac":"2-methylpropyl acetate","traditional_iupac":"isobutyl acetate","logp":"1.166851517666667","pka":null,"alogps_solubility":"7.71e+00 g/l","alogps_logp":"1.74","alogps_logs":"-1.18","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"3","polar_surface_area":"26.3","refractivity":"31.157000000000004","polarizability":"13.110114105919525","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-6.994378543053144","pka_strongest_acidic":null,"bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":["\u0026beta;-Methylpropyl ethanoate","2-Methyl-1-propanol, acetate","2-Methyl-1-propyl acetate","2-Methylpropyl acetate","2-Methylpropyl ethanoate","Acetate d'isobutyle","Acetic acid, 2-methylpropyl ester","Acetic acid, isobutyl ester","beta-Methylpropyl ethanoate","Essigsaeureisobutylester","i-Butyl acetate","isobutyl acetate","Isobutyl acetate fcc","Isobutyl ethanoate","Isobutylacetat","Isobutylazetat","Isobutylester kyseliny octove"],"pathways":[],"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":10855721,"citation":"Fukuda, K., Kiyokawa, Y., Yanagiuchi, T., Wakai, Y., Kitamoto, K., Inoue, Y., Kimura, A. (2000). \"Purification and characterization of isoamyl acetate-hydrolyzing esterase encoded by the IAH1 gene of Saccharomyces cerevisiae from a recombinant Escherichia coli.\" Appl Microbiol Biotechnol 53:596-600."},{"pubmed_id":12957907,"citation":"Verstrepen, K. J., Van Laere, S. D., Vanderhaegen, B. M., Derdelinckx, G., Dufour, J. P., Pretorius, I. S., Winderickx, J., Thevelein, J. M., Delvaux, F. R. (2003). \"Expression levels of the yeast alcohol acetyltransferase genes ATF1, Lg-ATF1, and ATF2 control the formation of a broad range of volatile esters.\" Appl Environ Microbiol 69:5228-5237."}],"proteins":[{"created_at":"2011-05-24T21:55:21.000Z","updated_at":"2011-07-22T17:54:02.000Z","name":"Alcohol O-acetyltransferase 1","uniprot_id":"P40353","uniprot_name":"ATF1_YEAST","enzyme":true,"transporter":false,"gene_name":"ATF1","num_residues":525,"molecular_weight":"61035.5","theoretical_pi":"6.96","general_function":"Involved in alcohol O-acetyltransferase activity","specific_function":"Catalyzes the esterification of isoamyl alcohol and various other alcohols by acetyl-CoA","reactions":[{"id":1286,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1287,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1288,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1289,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1290,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2396,"direction":"\u003e","locations":"Membrane;Cytoplasmic; Peripheral membrane protein","altext":"Acetyl-CoA + an alcohol = CoA + an acetyl ester.","export":false,"pw_reaction_id":null,"source":null}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":"Membrane; Peripheral membrane 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ester","reactions":[{"id":1286,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1287,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1288,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1289,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1290,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2396,"direction":"\u003e","locations":"Membrane;Cytoplasmic; Peripheral membrane protein","altext":"Acetyl-CoA + an alcohol = CoA + an acetyl ester.","export":false,"pw_reaction_id":null,"source":null}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":"Membrane; Peripheral membrane 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process"},{"category":"Process","description":" alcohol metabolic process"}],"pfams":[{"name":"AATase","identifier":"PF07247"}],"pathways":[],"gene_sequence":"ATGGAAGATATAGAAGGATACGAACCACATATCACTCAAGAGTTGATAGACCGTGGCCATGCAAGACGTATGGGCCACTTGGAAAACTACTTTGCTGTTTTGAGTAGGCAGAAAATGTACTCGAATTTTACTGTTTACGCGGAATTGAATAAAGGTGTTAATAAGAGACAACTAATGCTTGTCTTGAAAGTATTACTTCAAAAATACTCAACTCTTGCGCATACAATCATTCCTAAGCATTATCCTCATCATGAAGCGTACTACTCTAGCGAAGAGTACCTTAGTAAACCTTTTCCACAGCATGATTTCATAAAGGTGATTTCTCATCTTGAATTCGATGACTTGATTATGAATAATCAACCAGAATACAGAGAAGTCATGGAGAAAATCTCAGAACAGTTCAAAAAGGATGATTTCAAAGTCACCAATAGGTTAATCGAATTGATTAGCCCTGTAATCATACCTCTGGGTAATCCGAAGAGGCCTAATTGGAGATTGATTTGTTTACCAGGTAAGGATACTGATGGGTTTGAAACGTGGAAAAACTTCGTTTATGTCACTAACCACTGCGGCTCCGACGGTGTCAGTGGATCGAATTTTTTCAAAGATTTAGCTCTACTCTTTTGTAAAATCGAAGAAAAAGGGTTTGATTATGATGAAGAGTTCATCGAAGATCAAGTCATCATTGACTATGATCGAGACTACACTGAAATTTCTAAATTGCCAAAACCGATTACGGATCGTATTGACTACAAGCCAGCATTGACTTCATTACCCAAATTCTTTTTAACAACCTTCATTTATGAACATTGTAATTTTAAAACCTCCAGCGAATCTACACTTACAGCTAGATATAGCCCCTCTAGTAATGCTAATGCTAGTTACAATTACTTGTTGCATTTCAGTACTAAGCAAGTAGAACAAATCAGAGCTCAGATCAAGAAAAATGTTCACGATGGGTGCACCCTAACACCCTTCATTCAAGCGTGCTTTCTTGTAGCCCTGTATAGACTGGATAAGCTGTTCACAAAATCTCTTCTCGAGTATGGGTTCGATGTGGCTATTCCAAGCAACGCAAGAAGGTTTTTACCAAACGATGAAGAGTTAAGAGATTCTTATAAATACGGCTCCAACGTTGGAGGTTCGCATTACGCCTATCTAATCTCCTCATTCGACATTCCCGAAGGTGACAATGACAAGTTTTGGAGTCTTGTCGAATACTACTATGACCGCTTTTTAGAATCGTACGACAACGGTGACCACTTGATTGGTCTGGGGGTCCTACAACTTGATTTTATCGTTGAAAACAAGAATATAGACAGCCTTCTTGCCAACTCTTATTTGCACCAGCAAAGAGGCGGTGCAATCATCAGTAATACAGGACTTGTCTCGCAAGATACGACCAAGCCGTACTACGTTCGGGATTTAATCTTCTCGCAGTCTGCAGGCGCCTTGAGATTTGCGTTCGGCCTAAACGTTTGCTCCACAAACGTGAATGGTATGAACATGGACATGAGCGTGGTTCAGGGCACTCTACGGGATCGTGGCGAATGGGAATCGTTCTGCAAGCTCTTCTACCAAACCATCGGCGAATTTGCGTCGCTTTAA","protein_sequence":"MEDIEGYEPHITQELIDRGHARRMGHLENYFAVLSRQKMYSNFTVYAELNKGVNKRQLMLVLKVLLQKYSTLAHTIIPKHYPHHEAYYSSEEYLSKPFPQHDFIKVISHLEFDDLIMNNQPEYREVMEKISEQFKKDDFKVTNRLIELISPVIIPLGNPKRPNWRLICLPGKDTDGFETWKNFVYVTNHCGSDGVSGSNFFKDLALLFCKIEEKGFDYDEEFIEDQVIIDYDRDYTEISKLPKPITDRIDYKPALTSLPKFFLTTFIYEHCNFKTSSESTLTARYSPSSNANASYNYLLHFSTKQVEQIRAQIKKNVHDGCTLTPFIQACFLVALYRLDKLFTKSLLEYGFDVAIPSNARRFLPNDEELRDSYKYGSNVGGSHYAYLISSFDIPEGDNDKFWSLVEYYYDRFLESYDNGDHLIGLGVLQLDFIVENKNIDSLLANSYLHQQRGGAIISNTGLVSQDTTKPYYVRDLIFSQSAGALRFAFGLNVCSTNVNGMNMDMSVVQGTLRDRGEWESFCKLFYQTIGEFASL"},{"created_at":"2011-05-27T08:07:56.000Z","updated_at":"2011-07-22T17:54:41.000Z","name":"Isoamyl acetate-hydrolyzing esterase","uniprot_id":"P41734","uniprot_name":"IAH1_YEAST","enzyme":true,"transporter":false,"gene_name":"IAH1","num_residues":238,"molecular_weight":"27346.0","theoretical_pi":"5.4","general_function":"Involved in hydrolase activity","specific_function":"Plays a crucial role in the hydrolysis of isoamyl acetate in sake mash","reactions":[{"id":1480,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1673,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":1674,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":"Cytoplasmic","genbank_gene_id":"AY557754","genbank_protein_id":"45269399","gene_card_id":"IAH1","chromosome_location":"chromosome 15","locus":"YOR126C","synonyms":[],"enzyme_classes":["3.1.-.-"],"go_classes":[{"category":"Component","description":" Not Available"},{"category":"Function","description":" catalytic activity"},{"category":"Function","description":" hydrolase activity"},{"category":"Function","description":" hydrolase activity, acting on ester bonds"},{"category":"Process","description":" metabolic process"},{"category":"Process","description":" primary metabolic process"},{"category":"Process","description":" lipid metabolic process"}],"pfams":[{"name":"Lipase_GDSL","identifier":"PF00657"}],"pathways":[],"gene_sequence":"ATGGATTACGAGAAGTTTCTGTTATTTGGGGATTCCATTACTGAATTTGCTTTTAATACTAGGCCCATTGAAGATGGCAAAGATCAGTATGCTCTTGGAGCCGCATTAGTCAACGAATATACGAGAAAAATGGATATTCTTCAAAGAGGGTTCAAAGGGTACACTTCTAGATGGGCGTTGAAAATACTTCCTGAGATTTTAAAGCATGAATCCAATATTGTCATGGCCACAATATTTTTGGGTGCCAACGATGCATGCTCAGCAGGTCCCCAAAGTGTCCCCCTCCCCGAATTTATCGATAATATTCGTCAAATGGTATCTTTGATGAAGTCTTACCATATCCGTCCTATTATAATAGGACCGGGGCTAGTAGATAGAGAGAAGTGGGAAAAAGAAAAATCTGAAGAAATAGCTCTCGGATACTTCCGTACCAACGAGAACTTTGCCATTTATTCCGATGCCTTAGCAAAACTAGCCAATGAGGAAAAAGTTCCCTTCGTGGCTTTGAATAAGGCGTTTCAACAGGAAGGTGGTGATGCTTGGCAACAACTGCTAACAGATGGACTGCACTTTTCCGGAAAAGGGTACAAAATTTTTCATGACGAATTATTGAAGGTCATTGAGACATTCTACCCCCAATATCATCCCAAAAACATGCAGTACAAACTGAAAGATTGGAGAGATGTGCTAGATGATGGATCTAACATAATGTCTTGA","protein_sequence":"MDYEKFLLFGDSITEFAFNTRPIEDGKDQYALGAALVNEYTRKMDILQRGFKGYTSRWALKILPEILKHESNIVMATIFLGANDACSAGPQSVPLPEFIDNIRQMVSLMKSYHIRPIIIGPGLVDREKWEKEKSEEIALGYFRTNENFAIYSDALAKLANEEKVPFVALNKAFQQEGGDAWQQLLTDGLHFSGKGYKIFHDELLKVIETFYPQYHPKNMQYKLKDWRDVLDDGSNIMS"}]}