2.0 2012-05-31 13:59:42 -0600 2015-09-13 12:56:13 -0600 ECMDB03543 M2MDB000512 Butanal Butanal is an organic compound that is the aldehyde analog of butane. It is a colorless flammable liquid with an acrid smell. It is miscible with most organic solvents.(wikipedia) 1-Butanal Butaldehyde Butalyde Butan-1-al Butanaldehyde Butyl aldehyde Butylaldehyde Butyral Butyraldehyd Butyraldehyde Butyric aldehyde Butyrylaldehyde N-Butanal N-Butyl aldehyde N-Butylaldehyde N-Butyraldehyde C4H8O 72.1057 72.057514878 butanal butoxide 123-72-8 CCCC=O InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 ZTQSAGDEMFDKMZ-UHFFFAOYSA-N Liquid Cytosol logp 1.10 ALOGPS logs -0.15 ALOGPS solubility 5.09e+01 g/l ALOGPS melting_point -99 oC logp 0.76 ChemAxon pka_strongest_acidic 17.97 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac butanal ChemAxon average_mass 72.1057 ChemAxon mono_mass 72.057514878 ChemAxon smiles CCCC=O ChemAxon formula C4H8O ChemAxon inchi InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 ChemAxon inchikey ZTQSAGDEMFDKMZ-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 20.95 ChemAxon polarizability 8.32 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Butanoate metabolism ec00650 Specdb::CMs 13420 Specdb::CMs 27017 Specdb::CMs 29513 Specdb::CMs 31765 Specdb::CMs 31766 Specdb::CMs 31767 Specdb::CMs 99817 Specdb::CMs 99818 Specdb::CMs 99819 Specdb::CMs 99820 Specdb::CMs 99821 Specdb::CMs 151376 Specdb::EiMs 1840 Specdb::NmrOneD 1975 Specdb::NmrOneD 3824 Specdb::NmrOneD 4089 Specdb::NmrOneD 28202 Specdb::NmrOneD 28203 Specdb::NmrOneD 28204 Specdb::NmrOneD 28205 Specdb::NmrOneD 28206 Specdb::NmrOneD 28207 Specdb::NmrOneD 28208 Specdb::NmrOneD 28209 Specdb::NmrOneD 28210 Specdb::NmrOneD 28211 Specdb::NmrOneD 28212 Specdb::NmrOneD 28213 Specdb::NmrOneD 28214 Specdb::NmrOneD 28215 Specdb::NmrOneD 28216 Specdb::NmrOneD 28217 Specdb::NmrOneD 28218 Specdb::NmrOneD 28219 Specdb::NmrOneD 28220 Specdb::NmrOneD 28221 Specdb::MsMs 2322 Specdb::MsMs 2323 Specdb::MsMs 2324 Specdb::MsMs 5981 Specdb::MsMs 5982 Specdb::MsMs 20054 Specdb::MsMs 20055 Specdb::MsMs 20056 Specdb::MsMs 21605 Specdb::MsMs 21606 Specdb::MsMs 21607 Specdb::MsMs 2235819 Specdb::MsMs 2237573 Specdb::MsMs 2237886 Specdb::MsMs 2239676 Specdb::MsMs 2240041 Specdb::MsMs 2297270 Specdb::MsMs 2297271 Specdb::MsMs 2297272 Specdb::MsMs 2637712 Specdb::MsMs 2637713 Specdb::MsMs 2637714 Specdb::NmrTwoD 1910 HMDB03543 261 256 C01412 15743 BUTANAL Butanal Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. 21097882 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 Orhan H, van Holland B, Krab B, Moeken J, Vermeulen NP, Hollander P, Meerman JH: Evaluation of a multi-parameter biomarker set for oxidative damage in man: increased urinary excretion of lipid, protein and DNA oxidation products after one hour of exercise. Free Radic Res. 2004 Dec;38(12):1269-79. 15763951 Holley AE, Walker MK, Cheeseman KH, Slater TF: Measurement of n-alkanals and hydroxyalkenals in biological samples. Free Radic Biol Med. 1993 Sep;15(3):281-9. 8406128 Weizmann, Charles; Garrard, Stanley Frederick. Some condensations of butyl alcohol and butyraldehyde. Journal of the Chemical Society, Transactions (1920), 117 324-38. http://hmdb.ca/system/metabolites/msds/000/003/124/original/HMDB03543.pdf?1358461617 Aldehyde-alcohol dehydrogenase P0A9Q7 ADHE_ECOLI adhE http://ecmdb.ca/proteins/P0A9Q7.xml Acetaldehyde dehydrogenase P77580 ACDH_ECOLI mhpF http://ecmdb.ca/proteins/P77580.xml Alkanesulfonate monooxygenase P80645 SSUD_ECOLI ssuD http://ecmdb.ca/proteins/P80645.xml Butanesulfonate + FMNH + Oxygen > Butanal + Flavin Mononucleotide + Hydrogen ion + Water + Sulfite RXN0-6973 Butanal + Coenzyme A + NAD <> Butanoyl-CoA + NADH + Hydrogen ion R01172 Butanesulfonate + Oxygen + FMNH > Butanal + Sulfite + Water + Flavin Mononucleotide + Hydrogen ion RXN0-6973