2.0 2015-08-17 09:18:38 -0600 2015-09-14 16:46:28 -0600 ECMDB24005 M2MDB006122 3-(N-morpholino)propanal In E. coli, 3-(N-morpholino)propanal is a substrate of FMNH2-dependent alkanesulfonate monooxygenase which catalyses the reaction 3-(N-morpholino)propanesulfonate + FMNH2 + oxygen → 3-(N-morpholino)propanal + sulfite + FMN + H2O + 2 H+ (BioCyc compound: CPD0-1958). 3-morpholinopropanal C7H13NO2 143.186 143.094628663 3-(morpholin-4-yl)propanal 3-(morpholin-4-yl)propanal O=CCCN1CCOCC1 InChI=1S/C7H13NO2/c9-5-1-2-8-3-6-10-7-4-8/h5H,1-4,6-7H2 BNWZAKSMZYYVBQ-UHFFFAOYSA-N logp 0.08 ALOGPS logs 0.55 ALOGPS solubility 5.10e+02 g/l ALOGPS logp -0.47 ChemAxon pka_strongest_acidic 16.34 ChemAxon pka_strongest_basic 6.78 ChemAxon iupac 3-(morpholin-4-yl)propanal ChemAxon average_mass 143.186 ChemAxon mono_mass 143.094628663 ChemAxon smiles O=CCCN1CCOCC1 ChemAxon formula C7H13NO2 ChemAxon inchi InChI=1S/C7H13NO2/c9-5-1-2-8-3-6-10-7-4-8/h5H,1-4,6-7H2 ChemAxon inchikey BNWZAKSMZYYVBQ-UHFFFAOYSA-N ChemAxon polar_surface_area 29.54 ChemAxon refractivity 38.92 ChemAxon polarizability 15.53 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1090233 Specdb::EiMs 4773 Specdb::NmrOneD 304351 Specdb::NmrOneD 304352 Specdb::NmrOneD 304353 Specdb::NmrOneD 304354 Specdb::NmrOneD 304355 Specdb::NmrOneD 304356 Specdb::NmrOneD 304357 Specdb::NmrOneD 304358 Specdb::NmrOneD 304359 Specdb::NmrOneD 304360 Specdb::NmrOneD 304361 Specdb::NmrOneD 304362 Specdb::NmrOneD 304363 Specdb::NmrOneD 304364 Specdb::NmrOneD 304365 Specdb::NmrOneD 304366 Specdb::NmrOneD 304367 Specdb::NmrOneD 304368 Specdb::NmrOneD 304369 Specdb::NmrOneD 304370 Specdb::MsMs 27878 Specdb::MsMs 27879 Specdb::MsMs 27880 Specdb::MsMs 34436 Specdb::MsMs 34437 Specdb::MsMs 34438 11105482