2.0 2012-08-03 15:09:31 -0600 2015-06-03 17:21:26 -0600 ECMDB21407 M2MDB001802 4-Oxohexanoate 4-Oxohexanoate is a member of the chemical class known as Medium-chain Keto Acids and Derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 4-Ketohexanoate 4-Ketohexanoic acid 4-Ketohxanoate 4-Ketohxanoic acid 4-Oxohexanoic acid g-Ketohexanoate g-Ketohexanoic acid g-Oxohexanoate g-Oxohexanoic acid gamma-Ketohexanoate Gamma-Ketohexanoic acid gamma-Oxohexanoate Gamma-Oxohexanoic acid γ-Ketohexanoate γ-Ketohexanoic acid γ-Oxohexanoate γ-Oxohexanoic acid C6H10O3 130.1418 130.062994186 4-oxohexanoic acid 4-keto-n-caproic acid 1117-74-4 CCC(=O)CCC(O)=O InChI=1S/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9) CLJBDOUIEHLLEN-UHFFFAOYSA-N Cytoplasm logp 0.23 ALOGPS logs -0.32 ALOGPS solubility 6.17e+01 g/l ALOGPS logp 0.63 ChemAxon pka_strongest_acidic 4.47 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac 4-oxohexanoic acid ChemAxon average_mass 130.1418 ChemAxon mono_mass 130.062994186 ChemAxon smiles CCC(=O)CCC(O)=O ChemAxon formula C6H10O3 ChemAxon inchi InChI=1S/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9) ChemAxon inchikey CLJBDOUIEHLLEN-UHFFFAOYSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 31.71 ChemAxon polarizability 13.16 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1087713 Specdb::NmrOneD 345588 Specdb::NmrOneD 345589 Specdb::NmrOneD 345590 Specdb::NmrOneD 345591 Specdb::NmrOneD 345592 Specdb::NmrOneD 345593 Specdb::NmrOneD 345594 Specdb::NmrOneD 345595 Specdb::NmrOneD 345596 Specdb::NmrOneD 345597 Specdb::NmrOneD 345598 Specdb::NmrOneD 345599 Specdb::NmrOneD 345600 Specdb::NmrOneD 345601 Specdb::NmrOneD 345602 Specdb::NmrOneD 345603 Specdb::NmrOneD 345604 Specdb::NmrOneD 345605 Specdb::NmrOneD 345606 Specdb::NmrOneD 345607 Specdb::MsMs 24638 Specdb::MsMs 24639 Specdb::MsMs 24640 Specdb::MsMs 31196 Specdb::MsMs 31197 Specdb::MsMs 31198 3799774 3027127 Ishii, N., Nakahigashi, K., Baba, T., Robert, M., Soga, T., Kanai, A., Hirasawa, T., Naba, M., Hirai, K., Hoque, A., Ho, P. Y., Kakazu, Y., Sugawara, K., Igarashi, S., Harada, S., Masuda, T., Sugiyama, N., Togashi, T., Hasegawa, M., Takai, Y., Yugi, K., Arakawa, K., Iwata, N., Toya, Y., Nakayama, Y., Nishioka, T., Shimizu, K., Mori, H., Tomita, M. (2007). "Multiple high-throughput analyses monitor the response of E. coli to perturbations." Science 316:593-597. 17379776 48 mM Na2HPO4, 22 mM KH2PO4, 10 mM NaCl, 45 mM (NH4)2SO4, supplemented with 1 mM MgSO4, 1 mg/l thiamine·HCl, 5.6 mg/l CaCl2, 8 mg/l FeCl3, 1 mg/l MnCl2·4H2O, 1.7 mg/l ZnCl2, 0.43 mg/l CuCl2·2H2O, 0.6 mg/l CoCl2·2H2O and 0.6 mg/l Na2MoO4·2H2O. 4 g/L Gluco Bioreactor, pH controlled, O2 and CO2 controlled, dilution rate: 0.2/h 32.2 uM 0.0 37 oC BW25113 Stationary Phase, glucose limited 128800 0 Ishii, N., Nakahigashi, K., Baba, T., Robert, M., Soga, T., Kanai, A., Hirasawa, T., Naba, M., Hirai, K., Hoque, A., Ho, P. Y., Kakazu, Y., Sugawara, K., Igarashi, S., Harada, S., Masuda, T., Sugiyama, N., Togashi, T., Hasegawa, M., Takai, Y., Yugi, K., Arakawa, K., Iwata, N., Toya, Y., Nakayama, Y., Nishioka, T., Shimizu, K., Mori, H., Tomita, M. (2007). "Multiple high-throughput analyses monitor the response of E. coli to perturbations." Science 316:593-597. 17379776