2.0 2012-07-30 14:55:05 -0600 2015-06-03 17:20:58 -0600 ECMDB21239 M2MDB001647 L-Alanine-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine L-alanine-d-glutamate-meso-2,6-diaminoheptanedioate-d-alanine belongs to the class of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. (inferred from compound structure) L-Alanine-D-glutamic acid-meso-2,6-diaminoheptanedioic acid-D-alanine C18H31N5O9 461.4668 461.212177615 2-[(2-amino-1-hydroxypropylidene)amino]-6-({4-[(2-amino-1-hydroxypropylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)heptanedioic acid 2-[(2-amino-1-hydroxypropylidene)amino]-6-({4-[(2-amino-1-hydroxypropylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)heptanedioic acid CC(N)C(O)=NC(CCCC(N=C(O)CCC(N=C(O)C(C)N)C(O)=O)C(O)=O)C(O)=O InChI=1S/C18H31N5O9/c1-8(19)14(25)22-11(17(29)30)5-3-4-10(16(27)28)21-13(24)7-6-12(18(31)32)23-15(26)9(2)20/h8-12H,3-7,19-20H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)(H,29,30)(H,31,32) BAPAFFOXTCMVCC-UHFFFAOYSA-N Cytosol Extra-organism Periplasm logp -3.37 ALOGPS logs -3.41 ALOGPS solubility 1.79e-01 g/l ALOGPS logp -5.4 ChemAxon pka_strongest_acidic 3.09 ChemAxon pka_strongest_basic 9.87 ChemAxon iupac 2-[(2-amino-1-hydroxypropylidene)amino]-6-({4-[(2-amino-1-hydroxypropylidene)amino]-4-carboxy-1-hydroxybutylidene}amino)heptanedioic acid ChemAxon average_mass 461.4668 ChemAxon mono_mass 461.212177615 ChemAxon smiles CC(N)C(O)=NC(CCCC(N=C(O)CCC(N=C(O)C(C)N)C(O)=O)C(O)=O)C(O)=O ChemAxon formula C18H31N5O9 ChemAxon inchi InChI=1S/C18H31N5O9/c1-8(19)14(25)22-11(17(29)30)5-3-4-10(16(27)28)21-13(24)7-6-12(18(31)32)23-15(26)9(2)20/h8-12H,3-7,19-20H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)(H,29,30)(H,31,32) ChemAxon inchikey BAPAFFOXTCMVCC-UHFFFAOYSA-N ChemAxon polar_surface_area 261.71 ChemAxon refractivity 107.89 ChemAxon polarizability 45.04 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1083795 Specdb::NmrOneD 316101 Specdb::NmrOneD 316102 Specdb::NmrOneD 316103 Specdb::NmrOneD 316104 Specdb::NmrOneD 316105 Specdb::NmrOneD 316106 Specdb::NmrOneD 316107 Specdb::NmrOneD 316108 Specdb::NmrOneD 316109 Specdb::NmrOneD 316110 Specdb::NmrOneD 316111 Specdb::NmrOneD 316112 Specdb::NmrOneD 316113 Specdb::NmrOneD 316114 Specdb::NmrOneD 316115 Specdb::NmrOneD 316116 Specdb::NmrOneD 316117 Specdb::NmrOneD 316118 Specdb::NmrOneD 316119 Specdb::NmrOneD 316120 Specdb::MsMs 25838 Specdb::MsMs 25839 Specdb::MsMs 25840 Specdb::MsMs 32396 Specdb::MsMs 32397 Specdb::MsMs 32398 46173126 CPD0-2256 N-acetylmuramoyl-L-alanine amidase AmiB P26365 AMIB_ECOLI amiB http://ecmdb.ca/proteins/P26365.xml Probable N-acetylmuramoyl-L-alanine amidase AmiA P36548 AMIA_ECOLI amiA http://ecmdb.ca/proteins/P36548.xml N-acetylmuramoyl-L-alanine amidase AmiC P63883 AMIC_ECOLI amiC http://ecmdb.ca/proteins/P63883.xml Murein tetrapeptide carboxypeptidase P76008 LDCA_ECOLI ldcA http://ecmdb.ca/proteins/P76008.xml Oligopeptide transport system permease protein oppB P0AFH2 OPPB_ECOLI oppB http://ecmdb.ca/proteins/P0AFH2.xml Oligopeptide transport system permease protein oppC P0AFH6 OPPC_ECOLI oppC http://ecmdb.ca/proteins/P0AFH6.xml Oligopeptide transport ATP-binding protein oppF P77737 OPPF_ECOLI oppF http://ecmdb.ca/proteins/P77737.xml Periplasmic oligopeptide-binding protein P23843 OPPA_ECOLI oppA http://ecmdb.ca/proteins/P23843.xml Oligopeptide transport ATP-binding protein oppD P76027 OPPD_ECOLI oppD http://ecmdb.ca/proteins/P76027.xml 1,6-anhydro-N-acetylmuramyl-L-alanine amidase AmpD P13016 AMPD_ECOLI ampD http://ecmdb.ca/proteins/P13016.xml UDP-N-acetylmuramate:L-alanyl-gamma-D-glutamyl-meso-diaminopimelate ligase P37773 MPL_ECOLI mpl http://ecmdb.ca/proteins/P37773.xml Oligopeptide transport system permease protein oppB P0AFH2 OPPB_ECOLI oppB http://ecmdb.ca/proteins/P0AFH2.xml Oligopeptide transport system permease protein oppC P0AFH6 OPPC_ECOLI oppC http://ecmdb.ca/proteins/P0AFH6.xml Oligopeptide transport ATP-binding protein oppF P77737 OPPF_ECOLI oppF http://ecmdb.ca/proteins/P77737.xml Outer membrane protein N P77747 OMPN_ECOLI ompN http://ecmdb.ca/proteins/P77747.xml Periplasmic oligopeptide-binding protein P23843 OPPA_ECOLI oppA http://ecmdb.ca/proteins/P23843.xml Outer membrane pore protein E P02932 PHOE_ECOLI phoE http://ecmdb.ca/proteins/P02932.xml Outer membrane protein F P02931 OMPF_ECOLI ompF http://ecmdb.ca/proteins/P02931.xml Oligopeptide transport ATP-binding protein oppD P76027 OPPD_ECOLI oppD http://ecmdb.ca/proteins/P76027.xml Outer membrane protein C P06996 OMPC_ECOLI ompC http://ecmdb.ca/proteins/P06996.xml Adenosine triphosphate + Water + L-Alanine-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine > L-Alanine-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine + ADP + Hydrogen ion + Phosphate Adenosine triphosphate + Water + L-Alanine-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine > L-Alanine-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine + ADP + Hydrogen ion + Phosphate N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramyl-tetrapeptide + Water > L-Alanine-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine + N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramic acid 1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide + Water > L-Alanine-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine + 1,6-Anhydro-N-acetylmuramate L-Alanine-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine + Water > L-alanine-D-glutamate-meso-2,6-diaminoheptanedioate + D-Alanine L-Alanine-D-glutamate-meso-2,6-diaminoheptanedioate-D-alanine + Adenosine triphosphate + UDP-N-Acetylmuraminate > ADP + Hydrogen ion + Phosphate + UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate-D-alanine