{"ymdb_id":"YMDB00319","created_at":"2011-05-29T18:05:50.000Z","updated_at":"2016-09-08T18:35:20.000Z","name":"4-Methyl-5-(2-phosphonooxyethyl)thiazole","cas":null,"state":null,"melting_point":null,"description":"4-Methyl-5-(2-phosphonooxyethyl)thiazole is a thiazole, a type of nitrogenous heterocycle compound. Thiazoles are found in different processed foods and are the products of the Maillard reaction, which involves an amino acid and a reducing sugar. Thiazoles are volatile compounds responsible for popcorn, roasted, and peanuts aromas. 4-Methyl-5-(2-phosphonooxyethyl)thiazole is also an intermediate in thiamine biosynthesis pathway. [PMID: 12358442] [Biocyc THISYNARA-PWY]","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":"cytoplasm","synthesis_reference":null,"chebi_id":"17857","hmdb_id":null,"kegg_id":"C04327","pubchem_id":"25245616","cs_id":"1105","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phosphonic acid","traditional_iupac":"2-(4-methyl-1,3-thiazol-5-yl)ethoxyphosphonic acid","logp":"-0.5138435736727225","pka":"6.694128920504482","alogps_solubility":"2.73e+00 g/l","alogps_logp":"0.09","alogps_logs":"-1.91","acceptor_count":"4","donor_count":"2","rotatable_bond_count":"4","polar_surface_area":"79.64999999999999","refractivity":"48.1962","polarizability":"19.249996361885728","formal_charge":"0","physiological_charge":"-2","pka_strongest_basic":"2.5753901399321957","pka_strongest_acidic":"1.6125248307259508","bioavailability":"1","number_of_rings":"1","rule_of_five":"1","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"0","synonyms":["4-Methyl-5-(2-phosphoethyl)-thiazole","4-Methyl-5-(2-phosphono-oxyethyl)-thiazole","4-methyl-5-(2-phosphonooxyethyl)-thiazole","4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE","PHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL] ESTER"],"pathways":[{"name":"Thiamine metabolism","kegg_map_id":"00730"},{"name":"Vitamin B1/Thiamine metabolism","kegg_map_id":null}],"growth_conditions":[],"references":[{"pubmed_id":21051339,"citation":"UniProt Consortium (2011). \"Ongoing and future developments at the Universal Protein Resource.\" Nucleic Acids Res 39:D214-D219."},{"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."}],"proteins":[{"created_at":"2011-05-27T00:33:49.000Z","updated_at":"2011-05-27T15:01:13.000Z","name":"Thiamine biosynthetic bifunctional enzyme","uniprot_id":"P41835","uniprot_name":"THI6_YEAST","enzyme":true,"transporter":false,"gene_name":"THI6","num_residues":540,"molecular_weight":"58058.19922","theoretical_pi":"5.74","general_function":"Involved in catalytic activity","specific_function":"Essential for thiamine biosynthesis. The kinase activity is involved in the salvage synthesis of TH-P from the thiazole","reactions":[{"id":1646,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2003,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2621,"direction":"\u003e","locations":null,"altext":"2-methyl-4-amino-5-hydroxymethylpyrimidine diphosphate + 4-methyl-5-(2-phosphono-oxyethyl)thiazole = diphosphate + thiamine phosphate.","export":false,"pw_reaction_id":null,"source":null},{"id":2622,"direction":"\u003e","locations":null,"altext":"ATP + 4-methyl-5-(2-hydroxyethyl)thiazole = ADP + 4-methyl-5-(2-phosphonooxyethyl)thiazole.","export":false,"pw_reaction_id":null,"source":null},{"id":14440,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006953","source":"Smpdb"},{"id":14441,"direction":"\u003e","locations":null,"altext":null,"export":true,"pw_reaction_id":"PW_R006954","source":"Smpdb"}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":null,"genbank_gene_id":"D31908","genbank_protein_id":"633125","gene_card_id":"THI6","chromosome_location":"chromosome 16","locus":"YPL214C","synonyms":["Thiamine-phosphate pyrophosphorylase","TMP pyrophosphorylase","TMP-PPASE","Hydroxyethylthiazole kinase","4-methyl-5-beta-hydroxyethylthiazole kinase","TH kinase","THZ kinase"],"enzyme_classes":["2.5.1.3","2.7.1.50"],"go_classes":[{"category":"Component","description":" Not Available"},{"category":"Function","description":" thiamin-phosphate diphosphorylase activity"},{"category":"Function","description":" hydroxyethylthiazole kinase activity"},{"category":"Function","description":" catalytic activity"},{"category":"Function","description":" transferase activity"},{"category":"Function","description":" transferase activity, transferring phosphorus-containing groups"},{"category":"Function","description":" kinase activity"},{"category":"Function","description":" transferase activity, transferring alkyl or aryl (other than methyl) groups"},{"category":"Process","description":" thiamin metabolic process"},{"category":"Process","description":" thiamin biosynthetic process"},{"category":"Process","description":" metabolic process"},{"category":"Process","description":" cellular metabolic process"},{"category":"Process","description":" cellular aromatic compound metabolic process"},{"category":"Process","description":" thiamin and derivative metabolic process"}],"pfams":[{"name":"HK","identifier":"PF02110"},{"name":"TMP-TENI","identifier":"PF02581"}],"pathways":[{"name":"Thiamine metabolism","kegg_map_id":"00730"},{"name":"Vitamin B1/Thiamine metabolism","kegg_map_id":null}],"gene_sequence":"ATGGTATTTACTAAGGAAGAAGTTGATTACTCATTATATCTGGTTACAGATTCTACCATGCTTCCACCGGGAACTACTTTATGTTCTCAGGTTGAAGCTGGGTTGAAAAATGGTGTAACGCTAGTTCAAATCCGTGAAAAGGATATTGAAACAAAAAATTTCGTTGCAGAGGCTTTAGAAGTTCAAAAAATATGTAAGAAGTACAATGTTCCACTTATTATCAATGACCGTATAGACGTCGCTATGGCAATTGACGCCGATGGGGTTCATGTGGGCCAGGACGATATGCCAATCCCAATGGTAAGAAAACTTTTGGGCCCTTCTAAAATTCTTGGATGGAGTGTTGGTAAACCTTCGGAGGTAGAGACATTGGCTAAATGGGGGCCAGATATGGTAGATTATATTGGTGTTGGTACTCTTTTCCCTACATCAACAAAGAAAAATCCTAAGAAATCACCCATGGGTCCTCAAGGCGCCATTGCCATTTTGGATGCTTTGGAGGAATTTAAAGCTACATGGTGTAGAACCGTTGGTATTGGTGGTCTTCATCCTGACAATATTCAACGTGTGCTTTGTCAATGTGTTGCTTCAAATGGAAAGAGATCGTTGGATGGTATCTCTCTAGTCAGCGATATTATGGCCGCTCCAGATGCATGTGCAGCAACCAAGAGGTTGAGAGGCTTGTTAGATGCTACCAGATACCAATTTGTTGAGTGCGAGTTAAATAATACATTTCCGACCACAACTTCAATTCAAAACGTTATATCTCAAGTATCAAACAATCGTCCATTAGTGCAACATATCACCAATAAGGTTCATCAAAATTTTGGTGCCAATGTCACTCTAGCTTTAGGCTCATCTCCTATCATGTCTGAAATTGAAAGTGAAGTATCTGAACTAGCAAGAATCCCAAATGCTTCTTTACTGTTAAATACCGGATCAGTGGCACCTATTGAAATGCTAAAAGCCGCAATTAATGCTTATAATGAAGTAAATAGACCCATCACCTTTGACCCGGTCGGGTACAGCGCCACTGAAACAAGGCTCTGTCTAAACAACACTTTGCTCACTTACGGCCAATTTGCTTGTATAAAGGGCAATTGCAGTGAAATACTGTCTCTAGCCAAGTTAAATAACCATAAAATGAAGGGCGTCGACTCTAGCAGCGGCAAAACGAACATCGACACACTTGTGCGCGCTACACAAATTGTGGCATTCCAATACAGGACTGTTGCTGTTTGCACGGGTGAGTTTGATTGCGTTGCTGATGGTACTTTTGGAGGCGAATACAAACTTTCATCAGGAACAGAAGGAATAACCGCTGAAGATCTTCCATGTGTAATAATTGAAGATGGCCCAATTCCTATCATGGGTGACATCACTGCAAGTGGATGTTCACTTGGTTCTACAATTGCTTCCTTTATCGGTGGGTTAGATTCCACTGGAAAACTGTTTGATGCTGTGGTTGGTGCTGTCCTATTATACAAATCAGCTGGTAAGTTGGCTTCCACCCGTTGTCAAGGAAGTGGTTCATTCCATGTCGAATTGATTGACGCATTATATCAATTATTCCATGAAAATAAACCAGAAAAGTGGTCCGCTTCTTTGAAGAAATTCAAATAA","protein_sequence":"MVFTKEEVDYSLYLVTDSTMLPPGTTLCSQVEAGLKNGVTLVQIREKDIETKNFVAEALEVQKICKKYNVPLIINDRIDVAMAIDADGVHVGQDDMPIPMVRKLLGPSKILGWSVGKPSEVETLAKWGPDMVDYIGVGTLFPTSTKKNPKKSPMGPQGAIAILDALEEFKATWCRTVGIGGLHPDNIQRVLCQCVASNGKRSLDGISLVSDIMAAPDACAATKRLRGLLDATRYQFVECELNNTFPTTTSIQNVISQVSNNRPLVQHITNKVHQNFGANVTLALGSSPIMSEIESEVSELARIPNASLLLNTGSVAPIEMLKAAINAYNEVNRPITFDPVGYSATETRLCLNNTLLTYGQFACIKGNCSEILSLAKLNNHKMKGVDSSSGKTNIDTLVRATQIVAFQYRTVAVCTGEFDCVADGTFGGEYKLSSGTEGITAEDLPCVIIEDGPIPIMGDITASGCSLGSTIASFIGGLDSTGKLFDAVVGAVLLYKSAGKLASTRCQGSGSFHVELIDALYQLFHENKPEKWSASLKKFK"}]}