{"ymdb_id":"YMDB00481","created_at":"2011-05-29T18:22:19.000Z","updated_at":"2016-09-08T18:35:31.000Z","name":"3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate","cas":null,"state":null,"melting_point":null,"description":"3-Hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate is a methyl ester of (2R,3S)-3-isopropylmalate formed by the methylation of this compound through trans-aconitate methyltransferase. It is found in the cytosol and may spontaneously demethylate to form an acid. The specific function of this compound in the yeast cell is unknown.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":"cytoplasm","synthesis_reference":null,"chebi_id":"52978","hmdb_id":null,"kegg_id":null,"pubchem_id":"44176395","cs_id":"23107095","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"3-hydroxy-4-methoxy-4-oxo-2-(propan-2-yl)butanoic acid","traditional_iupac":"3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid","logp":"0.3068266676666665","pka":"12.48361775479568","alogps_solubility":"7.28e+01 g/l","alogps_logp":"0.35","alogps_logs":"-0.42","acceptor_count":"4","donor_count":"2","rotatable_bond_count":"5","polar_surface_area":"83.83000000000001","refractivity":"43.3684","polarizability":"18.56146033571908","formal_charge":"0","physiological_charge":"-1","pka_strongest_basic":"-4.019274125746354","pka_strongest_acidic":"4.1652658782680065","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"1","veber_rule":"0","mddr_like_rule":"0","synonyms":[],"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":15147181,"citation":"Katz, J. E., Dumlao, D. S., Wasserman, J. I., Lansdown, M. G., Jung, M. E., Faull, K. F., Clarke, S. (2004). \"3-Isopropylmalate is the major endogenous substrate of the Saccharomyces cerevisiae trans-aconitate methyltransferase.\" Biochemistry 43:5976-5986."}],"proteins":[{"created_at":"2011-05-27T02:13:35.000Z","updated_at":"2011-07-22T17:53:47.000Z","name":"Trans-aconitate 3-methyltransferase","uniprot_id":"P32643","uniprot_name":"TMT1_YEAST","enzyme":true,"transporter":false,"gene_name":"TMT1","num_residues":299,"molecular_weight":"34768.0","theoretical_pi":"6.18","general_function":"Involved in methyltransferase activity","specific_function":"Catalyzes the S-adenosylmethionine monomethyl esterification of trans-aconitate and 3-isopropylmalate at high affinity and of other molecules like cis-aconitate, isocitrate, and citrate at lower velocities and affinities. The function of trans-aconitate methylation appears to be in reducing the toxicity of this spontaneous breakdown product of cis-aconitate. The role of 3-isopropylmalate methylation is unclear but may represent a metabolic branch at 3-isopropylmalate, where some of the material is taken in the pathway leading to leucine and some is taken in a pathway to the 3-isopropylmalate methyl ester, a molecule that provides a signal to switch from vegetative to invasive growth in response to amino acid starvation","reactions":[{"id":1181,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2014,"direction":"\u003e","locations":"cytoplasm","altext":null,"export":true,"pw_reaction_id":null,"source":null},{"id":2663,"direction":"\u003e","locations":"Cytoplasm","altext":"S-adenosyl-L-methionine + trans-aconitate = S-adenosyl-L-homocysteine + (E)-2-(methoxycarbonylmethyl)butenedioate.","export":false,"pw_reaction_id":null,"source":null}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":"Cytoplasm","genbank_gene_id":"U18922","genbank_protein_id":"603416","gene_card_id":"TMT1","chromosome_location":"chromosome 5","locus":"YER175C","synonyms":[],"enzyme_classes":["2.1.1.145"],"go_classes":[{"category":"Component","description":" Not Available"},{"category":"Function","description":" transferase activity"},{"category":"Function","description":" transferase activity, transferring one-carbon groups"},{"category":"Function","description":" methyltransferase activity"},{"category":"Function","description":" catalytic activity"},{"category":"Process","description":" metabolic process"}],"pfams":[{"name":"Methyltransf_11","identifier":"PF08241"}],"pathways":[],"gene_sequence":"ATGTCTACCTTTTCTGCTTCTGATTTCAACTCAGAAAGATATTCATCTTCAAGACCTTCTTATCCCTCCGATTTTTACAAGATGATTGATGAATACCACGACGGAGAAAGGAAATTACTCGTAGATGTTGGCTGTGGACCAGGTACTGCCACTTTACAAATGGCTCAGGAGTTAAAACCATTCGAACAAATTATCGGAAGCGATCTCTCCGCTACCATGATTAAGACTGCAGAAGTAATAAAGGAAGGAAGTCCTGATACATACAAAAACGTTTCATTTAAGATTTCTTCAAGTGATGATTTTAAATTCCTAGGCGCGGATTCAGTAGACAAACAGAAAATTGATATGATTACCGCAGTAGAATGTGCTCATTGGTTCGATTTCGAAAAATTTCAGCGATCTGCTTATGCCAATTTGAGAAAAGATGGTACTATCGCTATTTGGGGTTATGCGGACCCAATTTTCCCGGACTACCCTGAATTTGATGATCTGATGATTGAAGTTCCTTACGGGAAGCAAGGACTGGGACCCTATTGGGAACAACCGGGGAGATCTCGCCTTCGTAATATGCTGAAAGACTCTCACTTAGACCCAGAACTTTTCCATGATATACAAGTTTCATATTTTTGTGCAGAAGATGTGAGAGACAAAGTAAAACTCCACCAGCATACAAAGAAGCCATTGCTAATCAGAAAGCAGGTCACCCTAGTGGAGTTTGCAGATTATGTCAGAACCTGGAGCGCTTACCATCAGTGGAAGCAGGATCCAAAGAACAAAGATAAAGAAGATGTAGCAGATTGGTTTATTAAAGAGTCACTAAGGAGGAGGCCGGAACTTTCCACCAACACCAAAATTGAAGTTGTTTGGAATACTTTTTACAAACTTGGCAAAAGGGTCTGA","protein_sequence":"MSTFSASDFNSERYSSSRPSYPSDFYKMIDEYHDGERKLLVDVGCGPGTATLQMAQELKPFEQIIGSDLSATMIKTAEVIKEGSPDTYKNVSFKISSSDDFKFLGADSVDKQKIDMITAVECAHWFDFEKFQRSAYANLRKDGTIAIWGYADPIFPDYPEFDDLMIEVPYGKQGLGPYWEQPGRSRLRNMLKDSHLDPELFHDIQVSYFCAEDVRDKVKLHQHTKKPLLIRKQVTLVEFADYVRTWSAYHQWKQDPKNKDKEDVADWFIKESLRRRPELSTNTKIEVVWNTFYKLGKRV"}]}