2.0 2012-10-10 12:13:24 -0600 2015-06-03 17:25:46 -0600 ECMDB23032 M2MDB003422 (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 acid C7H8O6 188.1348 188.032087988 (2E)-3-(methoxycarbonyl)pent-2-enedioic acid (2E)-3-(methoxycarbonyl)pent-2-enedioic acid COC(=O)C(\CC(O)=O)=C\C(O)=O InChI=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-N logp -0.04 ALOGPS logs -1.48 ALOGPS solubility 6.22e+00 g/l ALOGPS logp -0.14 ChemAxon pka_strongest_acidic 3.01 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac (2E)-3-(methoxycarbonyl)pent-2-enedioic acid ChemAxon average_mass 188.1348 ChemAxon mono_mass 188.032087988 ChemAxon smiles COC(=O)C(\CC(O)=O)=C\C(O)=O ChemAxon formula C7H8O6 ChemAxon inchi InChI=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+ ChemAxon inchikey BRYKYSQCLNCYQW-DUXPYHPUSA-N ChemAxon polar_surface_area 100.9 ChemAxon refractivity 40 ChemAxon polarizability 16.31 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 2595 Specdb::NmrOneD 279758 Specdb::NmrOneD 279759 Specdb::NmrOneD 279760 Specdb::NmrOneD 279761 Specdb::NmrOneD 279762 Specdb::NmrOneD 279763 Specdb::NmrOneD 279764 Specdb::NmrOneD 279765 Specdb::NmrOneD 279766 Specdb::NmrOneD 279767 Specdb::NmrOneD 279768 Specdb::NmrOneD 279769 Specdb::NmrOneD 279770 Specdb::NmrOneD 279771 Specdb::NmrOneD 279772 Specdb::NmrOneD 279773 Specdb::NmrOneD 279774 Specdb::NmrOneD 279775 Specdb::NmrOneD 279776 Specdb::NmrOneD 279777 Specdb::MsMs 26687 Specdb::MsMs 26688 Specdb::MsMs 26689 Specdb::MsMs 33245 Specdb::MsMs 33246 Specdb::MsMs 33247 C11514 15663 Trans-aconitate 2-methyltransferase P76145 TAM_ECOLI tam http://ecmdb.ca/proteins/P76145.xml S-adenosyl-L-methionine + trans-Aconitic acid > S-Adenosylhomocysteine + (E)-3-(Methoxycarbonyl)pent-2-enedioate