2.02012-10-10 12:13:24 -06002015-06-03 17:25:46 -0600ECMDB23032M2MDB003422(E)-3-(Methoxycarbonyl)pent-2-enedioate(E)-3-(Methoxycarbonyl)pent-2-enedioate is an intermediate in the synthesis of S-adenosyl-homocysteine. It is a substrate for the enzyme trans-aconitate 2-methyltransferase which catalyzes the following reaction: S-adenosyl-L-methionine + trans-aconitate = S-adenosyl-L-homocysteine + (E)-3-(methoxycarbonyl)pent-2-enedioate.(2E)-3-(Methoxycarbonyl)-2-pentenedioate(2E)-3-(Methoxycarbonyl)-2-pentenedioic acid(e)-3-(Methoxycarbonyl)pent-2-enedioic acid(e)-3-Methoxycarbonylpent-2-enedioate(E)-3-methoxycarbonylpent-2-enedioic acidC7H8O6188.1348188.032087988(2E)-3-(methoxycarbonyl)pent-2-enedioic acid(2E)-3-(methoxycarbonyl)pent-2-enedioic acidCOC(=O)C(\CC(O)=O)=C\C(O)=OInChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/b4-2+BRYKYSQCLNCYQW-DUXPYHPUSA-Nlogp-0.04logs-1.48solubility6.22e+00 g/llogp-0.14pka_strongest_acidic3.01pka_strongest_basic-6.9iupac(2E)-3-(methoxycarbonyl)pent-2-enedioic acidaverage_mass188.1348mono_mass188.032087988smilesCOC(=O)C(\CC(O)=O)=C\C(O)=OformulaC7H8O6inchiInChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/b4-2+inchikeyBRYKYSQCLNCYQW-DUXPYHPUSA-Npolar_surface_area100.9refractivity40polarizability16.31rotatable_bond_count5acceptor_count5donor_count2physiological_charge-2formal_charge0Specdb::CMs2595Specdb::NmrOneD279758Specdb::NmrOneD279759Specdb::NmrOneD279760Specdb::NmrOneD279761Specdb::NmrOneD279762Specdb::NmrOneD279763Specdb::NmrOneD279764Specdb::NmrOneD279765Specdb::NmrOneD279766Specdb::NmrOneD279767Specdb::NmrOneD279768Specdb::NmrOneD279769Specdb::NmrOneD279770Specdb::NmrOneD279771Specdb::NmrOneD279772Specdb::NmrOneD279773Specdb::NmrOneD279774Specdb::NmrOneD279775Specdb::NmrOneD279776Specdb::NmrOneD279777Specdb::MsMs26687Specdb::MsMs26688Specdb::MsMs26689Specdb::MsMs33245Specdb::MsMs33246Specdb::MsMs33247C1151415663Trans-aconitate 2-methyltransferaseP76145TAM_ECOLItamhttp://ecmdb.ca/proteins/P76145.xmlS-adenosyl-L-methionine + trans-Aconitic acid > S-Adenosylhomocysteine + (E)-3-(Methoxycarbonyl)pent-2-enedioate