2.0 2012-07-30 14:55:20 -0600 2015-07-22 15:13:49 -0600 ECMDB21331 M2MDB001732 ferric 2,3-dihydroxybenzoylserine Ferric 2,3-dihydroxybenzoylserine belongs to the class of Hippuric Acid Derivatives. These are compounds containing an hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine. (inferred from compound structure) Dihydroxybenzoylserine-iron Ferric 2,3-dihydroxybenzoylserine Ferric dihydroxybenzoylserine Hydrolyzed ferric enterobactin complex C10H11FeNO6 297.044 296.993573 (2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid iron (2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid iron [Fe].[H][C@@](CO)(N=C(O)C1=C(O)C(O)=CC=C1)C(O)=O InChI=1S/C10H11NO6.Fe/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14;/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17);/t6-;/m0./s1 CNGSOAGKXMNDIO-RGMNGODLSA-N Cytosol Extra-organism Periplasm logp 0.31 ALOGPS logs -1.95 ALOGPS solubility 2.73e+00 g/l ALOGPS logp 0.91 ChemAxon pka_strongest_acidic 3.07 ChemAxon pka_strongest_basic -0.38 ChemAxon iupac (2S)-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-3-hydroxypropanoic acid iron ChemAxon average_mass 297.044 ChemAxon mono_mass 296.993573 ChemAxon smiles [Fe].[H][C@@](CO)(N=C(O)C1=C(O)C(O)=CC=C1)C(O)=O ChemAxon formula C10H11FeNO6 ChemAxon inchi InChI=1S/C10H11NO6.Fe/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14;/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17);/t6-;/m0./s1 ChemAxon inchikey CNGSOAGKXMNDIO-RGMNGODLSA-N ChemAxon polar_surface_area 130.58 ChemAxon refractivity 56.64 ChemAxon polarizability 22.2 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1084500 Specdb::NmrOneD 258688 Specdb::NmrOneD 258689 Specdb::NmrOneD 258690 Specdb::NmrOneD 258691 Specdb::NmrOneD 258692 Specdb::NmrOneD 258693 Specdb::NmrOneD 258694 Specdb::NmrOneD 258695 Specdb::NmrOneD 258696 Specdb::NmrOneD 258697 Specdb::NmrOneD 258698 Specdb::NmrOneD 258699 Specdb::NmrOneD 258700 Specdb::NmrOneD 258701 Specdb::NmrOneD 258702 Specdb::NmrOneD 258703 Specdb::NmrOneD 258704 Specdb::NmrOneD 258705 Specdb::NmrOneD 258706 Specdb::NmrOneD 258707 Specdb::MsMs 23495 Specdb::MsMs 23496 Specdb::MsMs 23497 Specdb::MsMs 30293 Specdb::MsMs 30294 Specdb::MsMs 30295 46926236 CPD0-2482 Enterochelin esterase P13039 FES_ECOLI fes http://ecmdb.ca/proteins/P13039.xml Ferric enterobactin transport ATP-binding protein fepC P23878 FEPC_ECOLI fepC http://ecmdb.ca/proteins/P23878.xml Ferric enterobactin transport system permease protein fepD P23876 FEPD_ECOLI fepD http://ecmdb.ca/proteins/P23876.xml Ferric enterobactin transport system permease protein fepG P23877 FEPG_ECOLI fepG http://ecmdb.ca/proteins/P23877.xml Ferrienterobactin-binding periplasmic protein P0AEL6 FEPB_ECOLI fepB http://ecmdb.ca/proteins/P0AEL6.xml Ferric enterobactin transport ATP-binding protein fepC P23878 FEPC_ECOLI fepC http://ecmdb.ca/proteins/P23878.xml Ferric enterobactin transport system permease protein fepD P23876 FEPD_ECOLI fepD http://ecmdb.ca/proteins/P23876.xml Ferric enterobactin transport system permease protein fepG P23877 FEPG_ECOLI fepG http://ecmdb.ca/proteins/P23877.xml Ferrienterobactin-binding periplasmic protein P0AEL6 FEPB_ECOLI fepB http://ecmdb.ca/proteins/P0AEL6.xml Biopolymer transport protein exbB P0ABU7 EXBB_ECOLI exbB http://ecmdb.ca/proteins/P0ABU7.xml Biopolymer transport protein exbD P0ABV2 EXBD_ECOLI exbD http://ecmdb.ca/proteins/P0ABV2.xml Protein tonB P02929 TONB_ECOLI tonB http://ecmdb.ca/proteins/P02929.xml Colicin I receptor P17315 CIRA_ECOLI cirA http://ecmdb.ca/proteins/P17315.xml Catecholate siderophore receptor fiu P75780 FIU_ECOLI fiu http://ecmdb.ca/proteins/P75780.xml Adenosine triphosphate + Water + ferric 2,3-dihydroxybenzoylserine > ADP + ferric 2,3-dihydroxybenzoylserine + Hydrogen ion + Phosphate Adenosine triphosphate + Water + ferric 2,3-dihydroxybenzoylserine > ADP + ferric 2,3-dihydroxybenzoylserine + Hydrogen ion + Phosphate Ferric enterobactin + Water > ferric 2,3-dihydroxybenzoylserine RXN0-6938 Iron + (2,3-dihydroxybenzoylserine)₃ + NADP < ferric 2,3-dihydroxybenzoylserine + NADPH + Hydrogen ion RXN0-6941