2.02012-05-31 13:59:42 -06002015-09-13 12:56:13 -0600ECMDB03543M2MDB000512ButanalButanal 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-ButanalButaldehydeButalydeButan-1-alButanaldehydeButyl aldehydeButylaldehydeButyralButyraldehydButyraldehydeButyric aldehydeButyrylaldehydeN-ButanalN-Butyl aldehydeN-ButylaldehydeN-ButyraldehydeC4H8O72.105772.057514878butanalbutoxide123-72-8CCCC=OInChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3ZTQSAGDEMFDKMZ-UHFFFAOYSA-NLiquidCytosollogp1.10logs-0.15solubility5.09e+01 g/lmelting_point-99 oClogp0.76pka_strongest_acidic17.97pka_strongest_basic-6.9iupacbutanalaverage_mass72.1057mono_mass72.057514878smilesCCCC=OformulaC4H8OinchiInChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3inchikeyZTQSAGDEMFDKMZ-UHFFFAOYSA-Npolar_surface_area17.07refractivity20.95polarizability8.32rotatable_bond_count2acceptor_count1donor_count0physiological_charge0formal_charge0Butanoate metabolismec00650Specdb::CMs13420Specdb::CMs27017Specdb::CMs29513Specdb::CMs31765Specdb::CMs31766Specdb::CMs31767Specdb::CMs99817Specdb::CMs99818Specdb::CMs99819Specdb::CMs99820Specdb::CMs99821Specdb::CMs151376Specdb::EiMs1840Specdb::NmrOneD1975Specdb::NmrOneD3824Specdb::NmrOneD4089Specdb::NmrOneD28202Specdb::NmrOneD28203Specdb::NmrOneD28204Specdb::NmrOneD28205Specdb::NmrOneD28206Specdb::NmrOneD28207Specdb::NmrOneD28208Specdb::NmrOneD28209Specdb::NmrOneD28210Specdb::NmrOneD28211Specdb::NmrOneD28212Specdb::NmrOneD28213Specdb::NmrOneD28214Specdb::NmrOneD28215Specdb::NmrOneD28216Specdb::NmrOneD28217Specdb::NmrOneD28218Specdb::NmrOneD28219Specdb::NmrOneD28220Specdb::NmrOneD28221Specdb::MsMs2322Specdb::MsMs2323Specdb::MsMs2324Specdb::MsMs5981Specdb::MsMs5982Specdb::MsMs20054Specdb::MsMs20055Specdb::MsMs20056Specdb::MsMs21605Specdb::MsMs21606Specdb::MsMs21607Specdb::MsMs2235819Specdb::MsMs2237573Specdb::MsMs2237886Specdb::MsMs2239676Specdb::MsMs2240041Specdb::MsMs2297270Specdb::MsMs2297271Specdb::MsMs2297272Specdb::MsMs2637712Specdb::MsMs2637713Specdb::MsMs2637714Specdb::NmrTwoD1910HMDB03543261256C0141215743BUTANALButanalKeseler, 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-D590.21097882Kanehisa, 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-D114.22080510Orhan 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):1269-79.15763951Holley AE, Walker MK, Cheeseman KH, Slater TF: Measurement of n-alkanals and hydroxyalkenals in biological samples. Free Radic Biol Med. 1993 Sep;15(3):281-9.8406128Weizmann, 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?1358461617Aldehyde-alcohol dehydrogenaseP0A9Q7ADHE_ECOLIadhEhttp://ecmdb.ca/proteins/P0A9Q7.xmlAcetaldehyde dehydrogenaseP77580ACDH_ECOLImhpFhttp://ecmdb.ca/proteins/P77580.xmlAlkanesulfonate monooxygenaseP80645SSUD_ECOLIssuDhttp://ecmdb.ca/proteins/P80645.xmlButanesulfonate + FMNH + Oxygen > Butanal + Flavin Mononucleotide + Hydrogen ion + Water + SulfiteRXN0-6973Butanal + Coenzyme A + NAD <> Butanoyl-CoA + NADH + Hydrogen ionR01172Butanesulfonate + Oxygen + FMNH > Butanal + Sulfite + Water + Flavin Mononucleotide + Hydrogen ionRXN0-6973