2.0 2012-05-31 14:29:11 -0600 2015-06-03 17:19:22 -0600 ECMDB20132 M2MDB000980 cis-Acetylacrylate Cis-acetylacrylate belongs to the class of Unsaturated Fatty Acids. These are fatty acids whose chain contains at least one CC double bond. (inferred from compound structure) Acetylacrylate Acetylacrylic acid Cis-Acetylacrylic acid C5H6O3 114.0993 114.031694058 (2Z)-4-oxopent-2-enoic acid cis-acetylacrylic acid [H]\C(=C(/[H])C(O)=O)C(C)=O InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2- XGTKSWVCNVUVHG-IHWYPQMZSA-N Outer membrane Inner membrane logp 0.31 ALOGPS logs -0.47 ALOGPS solubility 3.85e+01 g/l ALOGPS logp 0.29 ChemAxon pka_strongest_acidic 3.23 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac (2Z)-4-oxopent-2-enoic acid ChemAxon average_mass 114.0993 ChemAxon mono_mass 114.031694058 ChemAxon smiles [H]\C(=C(/[H])C(O)=O)C(C)=O ChemAxon formula C5H6O3 ChemAxon inchi InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2- ChemAxon inchikey XGTKSWVCNVUVHG-IHWYPQMZSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 28.16 ChemAxon polarizability 10.5 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon gamma-Hexachlorocyclohexane degradation ec00361 Microbial metabolism in diverse environments ec01120 Specdb::CMs 36992 Specdb::CMs 48227 Specdb::CMs 159943 Specdb::NmrOneD 58812 Specdb::NmrOneD 58813 Specdb::NmrOneD 58814 Specdb::NmrOneD 58815 Specdb::NmrOneD 58816 Specdb::NmrOneD 58817 Specdb::NmrOneD 58818 Specdb::NmrOneD 58819 Specdb::NmrOneD 58820 Specdb::NmrOneD 58821 Specdb::NmrOneD 58822 Specdb::NmrOneD 58823 Specdb::NmrOneD 58824 Specdb::NmrOneD 58825 Specdb::NmrOneD 58826 Specdb::NmrOneD 58827 Specdb::NmrOneD 58828 Specdb::NmrOneD 58829 Specdb::NmrOneD 58830 Specdb::NmrOneD 58831 Specdb::MsMs 28112 Specdb::MsMs 28113 Specdb::MsMs 28114 Specdb::MsMs 34670 Specdb::MsMs 34671 Specdb::MsMs 34672 Specdb::MsMs 3225511 Specdb::MsMs 3225512 Specdb::MsMs 3225513 Specdb::MsMs 3225514 Specdb::MsMs 3225515 Specdb::MsMs 3225516 5281015 4444490 C07091 Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. 22080510 Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A Putative carboxymethylenebutenolidase P56262 DLHH_ECOLI ysgA http://ecmdb.ca/proteins/P56262.xml Protoanemonin + Water <> cis-Acetylacrylate R05510