{"ymdb_id":"YMDB01390","created_at":"2011-07-25T20:31:52.000Z","updated_at":"2016-09-08T18:36:37.000Z","name":"Propyl acetate","cas":"109-60-4","state":"Liquid","melting_point":"-93 oC","description":"The chemical compound propyl acetate, also known as propyl ethanoate, is a common solvent. This clear, colourless liquid is known by its characteristic odour of pears. Due to this fact, it is commonly used as a flavouring additive. It is formed by the esterification of acetic acid and 1-propanol, often via Fischer–Speier esterification. [Wikipedia]","experimental_water_solubility":"18.9 mg/mL at 20 oC [STEPHEN,H \u0026 STEPHEN,T (1963)]","experimental_logp_hydrophobicity":"1.24 [HANSCH,C ET AL. (1995)]","location":"extracellular","synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":"7997","cs_id":"7706","foodb_id":null,"wikipedia_link":"Propyl_acetate","biocyc_id":null,"iupac":"propyl acetate","traditional_iupac":"propyl acetate","logp":"0.8018786913333336","pka":null,"alogps_solubility":"2.82e+01 g/l","alogps_logp":"1.28","alogps_logs":"-0.56","acceptor_count":"1","donor_count":"0","rotatable_bond_count":"3","polar_surface_area":"26.3","refractivity":"26.6854","polarizability":"11.394024553590322","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-6.993792003476465","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":["1-Acetoxypropane","1-Propyl acetate","Acetate de propyle normal","ACETATE ION","Acetic acid n-propyl ester","acetic acid, ion(1-)","Acetic acid, n-propyl ester","Acetic acid, propyl ester","ethanoate","MeCO2 anion","n-Propyl acetate","n-Propyl ethanoate","Octan propylu","Propyl ester of acetic acid","Propyl ethanoate","Propylester kyseliny octove"],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":11261997,"citation":"Vianna, E., Ebeler, S. E. (2001). \"Monitoring ester formation in grape juice fermentations using solid phase microextraction coupled with gas chromatography-mass spectrometry.\" J Agric Food Chem 49:589-595."},{"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."},{"pubmed_id":20151225,"citation":"Tsakiris, A., Koutinas, A. A., Psarianos, C., Kourkoutas, Y., Bekatorou, A. (2010). \"A new process for wine production by penetration of yeast in uncrushed frozen grapes.\" Appl Biochem Biotechnol 162:1109-1121."}],"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 protein","genbank_gene_id":"D26554","genbank_protein_id":"531272","gene_card_id":"ATF1","chromosome_location":"chromosome 15","locus":"YOR377W","synonyms":["AATase 1"],"enzyme_classes":["2.3.1.84"],"go_classes":[{"category":"Component","description":" Not Available"},{"category":"Function","description":" transferase activity, transferring acyl groups"},{"category":"Function","description":" transferase activity, transferring acyl groups other than amino-acyl groups"},{"category":"Function","description":" acyltransferase activity"},{"category":"Function","description":" O-acyltransferase activity"},{"category":"Function","description":" O-acetyltransferase activity"},{"category":"Function","description":" alcohol O-acetyltransferase activity"},{"category":"Function","description":" catalytic activity"},{"category":"Function","description":" transferase activity"},{"category":"Process","description":" metabolic process"},{"category":"Process","description":" small molecule metabolic process"},{"category":"Process","description":" alcohol metabolic process"}],"pfams":[{"name":"AATase","identifier":"PF07247"}],"pathways":[],"gene_sequence":"ATGAATGAAATCGATGAGAAAAATCAGGCCCCCGTGCAACAAGAATGCCTGAAAGAGATGATTCAGAATGGGCATGCTCGGCGTATGGGATCTGTTGAAGATCTGTATGTTGCTCTCAACAGACAAAACTTATATCGGAACTTCTGCACATATGGAGAATTGAGTGATTACTGTACTAGGGATCAGCTCACATTAGCTTTGAGGGAAATCTGCCTGAAAAATCCAACTCTTTTACATATTGTTCTACCAATAAGATGGCCAAATCATGAAAATTATTATCGCAGTTCCGAATACTATTCACGGCCACATCCAGTGCATGATTATATTTCAGTATTACAGGAATTGAAACTGAGTGGTGTGGTTCTCAATGAACAACCTGAGTACAGTGCAGTAATGAAGCAAATATTAGAAGAATTCAAAAATAGTAAGGGTTCCTATACTGCAAAAATTTTTAAACTTACTACCACTTTGACTATTCCTTACTTTGGACCAACAGGACCGAGTTGGCGGCTAATTTGTCTTCCAGAAGAGCACACAGAAAAGTGGAAAAAATTTATCTTTGTATCTAATCATTGCATGTCTGATGGTCGGTCTTCGATCCACTTTTTTCATGATTTAAGAGACGAATTAAATAATATTAAAACTCCACCAAAAAAATTAGATTACATTTTCAAGTACGAGGAGGATTACCAATTGTTGAGGAAACTTCCAGAACCGATCGAAAAGGTGATAGACTTTAGACCACCGTACTTGTTTATTCCGAAGTCACTTCTTTCGGGTTTCATCTACAATCATTTGAGATTTTCTTCAAAAGGTGTCTGTATGAGAATGGATGATGTGGAAAAAACCGATGATGTTGTCACCGAGATCATCAATATTTCACCAACAGAATTTCAAGCGATTAAAGCAAATATTAAATCAAATATCCAAGGTAAGTGTACTATCACTCCGTTTTTACATGTTTGTTGGTTTGTATCTCTTCATAAATGGGGTAAATTTTTCAAACCATTGAACTTCGAATGGCTTACGGATATTTTTATCCCCGCAGATTGCCGCTCACAACTACCAGATGATGATGAAATGAGACAGATGTACAGATATGGCGCTAACGTTGGATTTATTGACTTCACCCCATGGATAAGCGAATTTGACATGAATGATAACAAAGAAAAATTTTGGCCACTTATTGAGCACTACCATGAAGTAATTTCGGAAGCTTTAAGAAATAAAAAGCACCTCCATGGCTTAGGGTTCAATATACAAGGCTTCGTTCAAAAATATGTGAATATTGACAAGGTAATGTGCGATCGTGCCATCGGGAAAAGACGCGGAGGTACATTGTTAAGCAATGTAGGTCTGTTTAATCAGTTAGAGGAGCCCGATGCCAAATATTCTATATGCGATTTGGCATTTGGCCAATTTCAAGGATCCTGGCACCAAGCATTTTCCTTGGGTGTTTGTTCGACTAATGTAAAGGGGATGAATATTGTTGTTGCTTCAACAAAAAATGTTGTTGGTAGCCAAGAATCTCTCGAAGAGCTTTGCTCCATTTATAAAGCTCTCCTTTTAGGCCCTTAG","protein_sequence":"MNEIDEKNQAPVQQECLKEMIQNGHARRMGSVEDLYVALNRQNLYRNFCTYGELSDYCTRDQLTLALREICLKNPTLLHIVLPTRWPNHENYYRSSEYYSRPHPVHDYISVLQELKLSGVVLNEQPEYSAVMKQILEEFKNSKGSYTAKIFKLTTTLTIPYFGPTGPSWRLICLPEEHTEKWKKFIFVSNHCMSDGRSSIHFFHDLRDELNNIKTPPKKLDYIFKYEEDYQLLRKLPEPIEKVIDFRPPYLFIPKSLLSGFIYNHLRFSSKGVCMRMDDVEKTDDVVTEIINISPTEFQAIKANIKSNIQGKCTITPFLHVCWFVSLHKWGKFFKPLNFEWLTDIFIPADCRSQLPDDDEMRQMYRYGANVGFIDFTPWISEFDMNDNKENFWPLIEHYHEVISEALRNKKHLHGLGFNIQGFVQKYVNIDKVMCDRAIGKRRGGTLLSNVGLFNQLEEPDAKYSICDLAFGQFQGSWHQAFSLGVCSTNVKGMNIVVASTKNVVGSQESLEELCSIYKALLLGP"}]}