{"ymdb_id":"YMDB00370","created_at":"2011-05-29T18:10:25.000Z","updated_at":"2016-09-08T18:35:24.000Z","name":"Ethylnitronate","cas":null,"state":null,"melting_point":null,"description":"Ethylnitronate is the anionic alkyl nitronate form of nitroethane, a nitroalkane compound. Nitroalkane compounds are biosynthesized by microorganisms and plants as defense chemicals. [Biocyc PWY-723]","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":"55327","hmdb_id":null,"kegg_id":"C18091","pubchem_id":"5748355","cs_id":"4677900","foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"N-oxidoethanimine oxide","traditional_iupac":"nitroethane anion","logp":"-1.1159","pka":null,"alogps_solubility":"2.79e+02 g/l","alogps_logp":"0.10","alogps_logs":"0.48","acceptor_count":"3","donor_count":"0","rotatable_bond_count":"0","polar_surface_area":"51.809999999999995","refractivity":"26.276100000000007","polarizability":"6.225852317482901","formal_charge":"-1","physiological_charge":"-1","pka_strongest_basic":"-4.183882123249813","pka_strongest_acidic":"3.85699279167196","bioavailability":"1","number_of_rings":"0","rule_of_five":"1","ghose_filter":"0","veber_rule":"0","mddr_like_rule":"0","synonyms":["aci-Nitroethane ion(1-)","Ethanenitronate","Nitroethane aci-anion","Nitroethane anion"],"pathways":[],"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."}],"proteins":[{"created_at":"2011-05-24T20:24:50.000Z","updated_at":"2011-05-24T20:24:50.000Z","name":"Putative nitronate monooxygenase","uniprot_id":"P47177","uniprot_name":"2NDP_YEAST","enzyme":true,"transporter":false,"gene_name":null,"num_residues":404,"molecular_weight":"45142.60156","theoretical_pi":"8.65","general_function":"Involved in nitronate monooxygenase activity","specific_function":"Catalyzes the oxidation of alkyl nitronates to produce the corresponding carbonyl compounds and nitrites","reactions":[{"id":2316,"direction":"\u003e","locations":null,"altext":"Ethylnitronate + O(2) + FMNH(2) = acetaldehyde + nitrite + FMN + H(2)O.","export":false,"pw_reaction_id":null,"source":null}],"signal_regions":"None","transmembrane_regions":"None","pdb_id":null,"cellular_location":null,"genbank_gene_id":"Z49649","genbank_protein_id":"1015899","gene_card_id":null,"chromosome_location":null,"locus":"YJR149W","synonyms":["Nitroalkane oxidase"],"enzyme_classes":["1.13.12.16"],"go_classes":[{"category":"Component","description":" Not Available"},{"category":"Function","description":" catalytic activity"},{"category":"Function","description":" oxidoreductase activity"},{"category":"Function","description":" monooxygenase activity"},{"category":"Function","description":" oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of one atom of oxygen (internal monooxygenases or internal mixed function oxidases)"},{"category":"Function","description":" nitronate monooxygenase activity"},{"category":"Process","description":" metabolic process"},{"category":"Process","description":" oxidation reduction"}],"pfams":[{"name":"NPD","identifier":"PF03060"}],"pathways":[{"name":"Nitrogen metabolism","kegg_map_id":"00910"}],"gene_sequence":"ATGTACTTTTTAAACCAACTAATATTTCAAGACGTTTCCGTAATGTCGGTGGATAAAAGAGAAGATATGAGCAGATCTTTCCAAAAATGTTTAAACTTGAGATACCCTATCATCCAGGCCCCTATGGCGGGGGTCACGACTATTGAAATGGCCGCTAAGGCTTGTATTGCGGGCGCCATAGCTTCACTACCCCTATCCCACTTAGACTTCAGAAAGGTCAATGATATTGAAAAGCTTAAACTGATGGTTTCACAATTCAGAGATCAAGTAGCCGATGAATCTTTAGAGGGCAATCTCAACCTAAACTTTTTTTGCCATGATATCGTTGATAAACCGACCGATCTTCAAACAGCTAACTGGGCGAAGCTATACAGAAAGTCTATGAATGTGCCGATTGATATGAATGAGATTAAATTCGATAATGGTAATGTATCTTTTAAGGCATTTGAAAAAGAAAATGCTCTTCAAGATTTTTTCCAGTACCTATCAGATGGCTTTAGGCCTAAAATCATTAGTTTCCATTTTGGCCATCCGTCGAAATCTACAATAGAATATTTACAAAAAATTGGAATTCTAATTTTTGTGACTGCCACCTCTGTAAGAGAAGTTCGATTGTTAGCACGTCTCGGCATTAATGGCATAGTGTGTCAAGGCTATGAAGCGGGAGGACATAGAGGAAATTTCTTAGTAAATGACCCCAAAGATGATGAAAACTTATCAACTGTACAATTGGTGAAAAGAACAGTTGATGAACTTGCTGAAATGAAAAATAAAGGTCTTATACATGCTACTCCCTTTGTCATTGCAGCAGGTGGTATAATGGATTCCAAAGATATATCATACATGTTATCACAGCAAGCAGACGCTGTTCAAGTGGGGACTGCTTTTCTTGGTTGCAGTGAATCCAATGCATCAAAAAACTTTTCAAGCCCCTTCACTCGAGAAACAACAACTAAAATGGTTAATATAATATCAGGAAAGCCTGCAAGGACCATCTCTACTCCTTTTATCGAAAAAGTCATTGCTAATTTTCAAGGTGAGGAGCTTCCTCCATATGGCTACATGTATAGTGCTTTCAAGCAAGTAAGAAAAAAGTATCCAGAATTGGCTAACTTTATTTTAGCTGGACAAGGATTTCAGAATGTCCAATCAGGAATCACAACAGACAAGAAAATTGAAACTATGGGCGCAAGATTGAAAATTGTCGGAAAATAA","protein_sequence":"MYFLNQLIFQDVSVMSVDKREDMSRSFQKCLNLRYPIIQAPMAGVTTIEMAAKACIAGAIASLPLSHLDFRKVNDIEKLKLMVSQFRDQVADESLEGNLNLNFFCHDIVDKPTDLQTANWAKLYRKSMNVPIDMNEIKFDNGNVSFKAFEKENALQDFFQYLSDGFRPKIISFHFGHPSKSTIEYLQKIGILIFVTATSVREVRLLARLGINGIVCQGYEAGGHRGNFLVNDPKDDENLSTVQLVKRTVDELAEMKNKGLIHATPFVIAAGGIMDSKDISYMLSQQADAVQVGTAFLGCSESNASKNFSSPFTRETTTKMVNIISGKPARTISTPFIEKVIANFQGEELPPYGYMYSAFKQVRKKYPELANFILAGQGFQNVQSGITTDKKIETMGARLKIVGK"}]}