ENTRY C04542 Compound NAME Protein beta-D-galactosyl-L-hydroxylysine FORMULA C13H23N3O8R2 COMMENT Generic compound in reaction hierarchy REACTION R04503 ENZYME 3.2.1.107 DBLINKS PubChem: 7148 ATOM 26 1 C1y C 29.1900 -20.4400 2 C1y C 29.1900 -21.8400 3 O2x O 28.0000 -19.7400 4 C1b C 30.3800 -19.7400 5 C1y C 28.0000 -22.5400 6 O1a O 30.3800 -22.5400 7 C1y C 26.8100 -20.4400 8 O1a O 31.5000 -20.6500 9 C1y C 26.8100 -21.8400 10 O1a O 28.0000 -23.9400 11 O1a O 25.5500 -22.5400 12 C1c C 22.0500 -17.4300 13 C5a C 20.8600 -18.1300 14 N1b N 22.0500 -16.0300 15 C1b C 23.3100 -18.1300 16 N1b N 19.6700 -17.4300 17 O5a O 20.8600 -19.5300 18 C5a C 20.8600 -15.3300 19 R R 18.4100 -18.1300 20 O5a O 19.6700 -16.0300 21 R R 20.8600 -13.9300 22 C1b C 24.5000 -17.4300 23 C1c C 25.6900 -18.1300 24 C1b C 26.8800 -17.4300 25 N1a N 28.0700 -18.1300 26 O2a O 25.6900 -19.5300 BOND 26 1 1 2 1 2 1 3 1 3 1 4 1 #Down 4 2 5 1 5 2 6 1 #Down 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 #Down 10 9 11 1 #Up 11 7 9 1 12 12 13 1 13 12 14 1 #Up 14 12 15 1 15 13 16 1 16 13 17 2 17 14 18 1 18 16 19 1 19 18 20 2 20 18 21 1 21 15 22 1 22 22 23 1 23 23 24 1 24 24 25 1 25 23 26 1 #Down 26 7 26 1 #Down /// ENTRY C05894 Compound NAME Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine; beta-D-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-O-P-Glu-L-Lys-D-Ala-D-Ala-diphospho-ditrans,octacis-undecaprenol FORMULA C94H157N9O25P2 EXACT_MASS 1874.0766 MOL_WEIGHT 1875.24 REACTION R05030 R08776 R08855 R12331 PATHWAY map00550 Peptidoglycan biosynthesis map01100 Metabolic pathways ENZYME 2.3.2.16 6.3.5.13 6.3.5.- BRITE Lipids [BR:br08002] PR Prenol lipids PR03 Polyprenols PR0303 Bactoprenol diphosphates C05894 Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine DBLINKS PubChem: 8182 NIKKAJI: J2.760.275D ATOM 130 1 C1y C 34.9300 -20.6500 2 C1y C 33.8100 -19.9500 3 C1y C 36.1200 -19.9500 4 O2a O 34.9300 -24.0800 5 C1y C 33.8100 -18.6200 6 O2a O 31.6400 -20.1600 7 C1y C 36.1200 -18.6200 8 N1b N 37.3100 -20.6500 9 C1c C 33.8100 -24.7100 10 O2x O 35.0000 -17.9200 11 C1b C 32.6200 -17.9200 12 C1y C 29.8200 -21.2800 13 O2b O 37.3100 -17.9200 14 C5a C 37.2400 -21.9800 15 C5a C 33.8100 -26.0400 16 C1a C 32.6200 -24.0800 17 O1a O 32.6200 -16.5900 18 C1y C 29.8200 -22.6100 19 O2x O 28.6300 -20.5800 20 C1a C 36.0500 -22.6100 21 O5a O 38.4300 -22.6800 22 N1b N 32.6200 -26.7400 23 O5a O 34.9300 -26.7400 24 C1y C 28.6300 -23.3100 25 N1b N 30.9400 -23.3100 26 C1y C 27.5100 -21.2100 27 C1c C 31.4300 -27.4400 28 C1y C 27.5100 -22.6100 29 O1a O 28.6300 -24.6400 30 C5a C 32.1300 -22.6100 31 C1b C 26.3200 -20.5800 32 C5a C 30.3100 -26.6700 33 C1a C 31.4300 -28.7700 34 O1a O 26.3200 -23.2400 35 C1a C 33.3200 -23.2400 36 O5a O 32.1300 -21.2100 37 O1a O 26.3200 -19.2500 38 N1b N 29.1200 -27.3700 39 O5a O 30.3100 -25.3400 40 C1c C 27.9300 -26.6700 41 C1b C 26.7400 -27.3700 42 C5a C 27.5800 -25.3400 43 C1b C 25.5500 -26.6700 44 N1a N 26.1800 -25.5500 45 O5a O 27.5800 -24.0100 46 C5a C 24.3600 -27.3700 47 N1b N 23.1700 -26.6700 48 O5a O 24.3600 -28.7000 49 C1c C 22.0500 -27.3700 50 C5a C 20.8600 -26.6700 51 C1b C 21.9800 -28.7000 52 N1b N 19.6700 -27.3000 53 O5a O 20.8600 -25.2700 54 C1b C 20.7900 -29.4000 55 C1c C 18.4800 -28.0000 56 C1b C 20.7900 -30.7300 57 C5a C 17.2900 -27.3000 58 C1a C 18.4800 -29.3300 59 C1b C 19.6000 -31.4300 60 N1b N 16.1000 -28.0000 61 O5a O 17.2900 -25.9000 62 N1a N 19.6000 -32.7600 63 C1c C 14.9800 -28.6300 64 C6a C 13.7900 -27.9300 65 C1a C 14.9800 -30.0300 66 O6a O 12.6000 -28.6300 67 O6a O 13.7900 -26.6000 68 C1b C 48.4400 -14.7700 69 C1b C 47.3900 -15.4700 70 C2c C 46.1300 -14.7700 71 C1a C 46.1300 -13.3700 72 C1b C 44.9400 -16.8700 73 C2b C 44.9400 -15.4700 74 O2b O 43.1900 -17.9200 75 C1a C 62.1600 -15.4700 76 C2c C 60.9000 -14.7700 77 C2b C 59.6400 -15.4700 78 C1a C 60.9000 -13.3700 79 C1b C 58.3800 -14.7700 80 C1b C 57.1900 -15.4700 81 C2c C 55.9300 -14.7700 82 C2b C 54.6700 -15.4700 83 C1a C 55.9300 -13.3700 84 C1b C 53.4100 -14.7700 85 C1b C 52.2200 -15.4700 86 C2c C 50.9600 -14.7700 87 C2b C 49.7000 -15.4700 88 C1a C 50.9600 -13.3700 89 P1b P 41.7200 -17.9200 90 O2c O 40.2500 -17.9200 91 O1c O 41.7200 -16.4500 92 O1c O 41.7200 -19.3900 93 P1b P 38.7800 -17.9200 94 O1c O 38.7800 -16.4500 95 O1c O 38.7800 -19.3900 96 C1b C 47.3900 -15.4700 97 C2c C 46.1300 -14.7700 98 C1a C 46.1300 -13.3700 99 C1b C 44.9400 -16.8700 100 C2b C 44.9400 -15.4700 101 C1b C 47.3900 -15.4700 102 C2c C 46.1300 -14.7700 103 C1a C 46.1300 -13.3700 104 C1b C 44.9400 -16.8700 105 C2b C 44.9400 -15.4700 106 C1b C 47.3900 -15.4700 107 C2c C 46.1300 -14.7700 108 C1a C 46.1300 -13.3700 109 C1b C 44.9400 -16.8700 110 C2b C 44.9400 -15.4700 111 C1b C 47.3900 -15.4700 112 C2c C 46.1300 -14.7700 113 C1a C 46.1300 -13.3700 114 C1b C 44.9400 -16.8700 115 C2b C 44.9400 -15.4700 116 C1b C 47.3900 -15.4700 117 C2c C 46.1300 -14.7700 118 C1a C 46.1300 -13.3700 119 C1b C 44.9400 -16.8700 120 C2b C 44.9400 -15.4700 121 C1b C 47.3900 -15.4700 122 C2c C 46.1300 -14.7700 123 C1a C 46.1300 -13.3700 124 C1b C 44.9400 -16.8700 125 C2b C 44.9400 -15.4700 126 C1b C 47.3900 -15.4700 127 C2c C 46.1300 -14.7700 128 C1a C 46.1300 -13.3700 129 C1b C 44.9400 -16.8700 130 C2b C 44.9400 -15.4700 BOND 131 1 46 48 2 2 49 47 1 #Up 3 49 50 1 4 49 51 1 5 50 52 1 6 50 53 2 7 51 54 1 8 55 52 1 #Down 9 54 56 1 10 55 57 1 11 55 58 1 12 56 59 1 13 57 60 1 14 57 61 2 15 59 62 1 16 63 60 1 #Down 17 63 64 1 18 63 65 1 19 64 66 1 20 64 67 2 21 7 10 1 22 26 28 1 23 1 2 1 24 1 3 1 25 1 4 1 #Up 26 2 5 1 27 2 6 1 #Down 28 3 7 1 29 3 8 1 #Down 30 4 9 1 31 5 10 1 32 5 11 1 #Up 33 12 6 1 #Up 34 7 13 1 #Down 35 8 14 1 36 9 15 1 37 9 16 1 #Up 38 11 17 1 39 12 18 1 40 12 19 1 41 14 20 1 42 14 21 2 43 15 22 1 44 15 23 2 45 18 24 1 46 18 25 1 #Down 47 19 26 1 48 27 22 1 #Up 49 24 28 1 50 24 29 1 #Up 51 25 30 1 52 26 31 1 #Up 53 27 32 1 54 27 33 1 55 28 34 1 #Down 56 30 35 1 57 30 36 2 58 31 37 1 59 32 38 1 60 32 39 2 61 40 38 1 #Down 62 40 41 1 63 40 42 1 64 41 43 1 65 42 44 1 66 42 45 2 67 43 46 1 68 46 47 1 69 79 80 1 70 80 81 1 71 81 82 2 72 81 83 1 73 82 84 1 74 77 79 1 75 75 76 1 76 76 77 2 77 84 85 1 78 85 86 1 79 86 87 2 80 86 88 1 81 87 68 1 82 76 78 1 83 74 89 1 84 89 90 1 85 89 91 1 86 89 92 2 87 90 93 1 88 93 13 1 89 93 94 1 90 93 95 2 91 68 69 1 92 70 71 1 93 70 69 1 94 72 73 1 95 73 70 2 96 72 96 1 97 97 98 1 98 97 96 1 99 99 100 1 100 100 97 2 101 99 101 1 102 102 103 1 103 102 101 1 104 104 105 1 105 105 102 2 106 104 106 1 107 107 108 1 108 107 106 1 109 109 110 1 110 110 107 2 111 109 111 1 112 112 113 1 113 112 111 1 114 114 115 1 115 115 112 2 116 114 116 1 117 117 118 1 118 117 116 1 119 119 120 1 120 120 117 2 121 119 121 1 122 122 123 1 123 122 121 1 124 124 125 1 125 125 122 2 126 124 126 1 127 127 128 1 128 127 126 1 129 129 130 1 130 130 127 2 131 129 74 1 BRACKET 1 44.6600 -17.9900 44.6600 -12.7400 1 47.6000 -12.7400 47.6000 -17.9900 1 8 ORIGINAL 1 69 70 71 72 73 REPEAT 1 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 1 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 1 128 129 130 /// ENTRY C05895 Compound NAME Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine FORMULA C104H172N14O30P2 EXACT_MASS 2159.1839 MOL_WEIGHT 2160.50 REACTION R08778 PATHWAY map00550 Peptidoglycan biosynthesis map01100 Metabolic pathways ENZYME 2.3.2.18 BRITE Lipids [BR:br08002] PR Prenol lipids PR03 Polyprenols PR0303 Bactoprenol diphosphates C05895 Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L-alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine DBLINKS PubChem: 8183 ChEBI: 27457 NIKKAJI: J2.760.310F ATOM 150 1 C1y C 34.9300 -19.6000 2 C1y C 33.8100 -18.9000 3 C1y C 36.1200 -18.9000 4 O2a O 34.9300 -23.0300 5 C1y C 33.8100 -17.5700 6 O2a O 31.6400 -19.1100 7 C1y C 36.1200 -17.5700 8 N1b N 37.3100 -19.6000 9 C1c C 33.8100 -23.6600 10 O2x O 35.0000 -16.8700 11 C1b C 32.6200 -16.8700 12 C1y C 29.8200 -20.2300 13 O2b O 37.3100 -16.8700 14 C5a C 37.2400 -20.9300 15 C5a C 33.8100 -24.9900 16 C1a C 32.6200 -23.0300 17 O1a O 32.6200 -15.5400 18 C1y C 29.8200 -21.5600 19 O2x O 28.6300 -19.5300 20 C1a C 36.0500 -21.5600 21 O5a O 38.4300 -21.6300 22 N1b N 32.6200 -25.6900 23 O5a O 34.9300 -25.6900 24 C1y C 28.6300 -22.2600 25 N1b N 30.9400 -22.2600 26 C1y C 27.5100 -20.1600 27 C1c C 31.4300 -26.3900 28 C1y C 27.5100 -21.5600 29 O1a O 28.6300 -23.5900 30 C5a C 32.1300 -21.5600 31 C1b C 26.3200 -19.5300 32 C5a C 30.3100 -25.6200 33 C1a C 31.4300 -27.7200 34 O1a O 26.3200 -22.1900 35 C1a C 33.3200 -22.1900 36 O5a O 32.1300 -20.1600 37 O1a O 26.3200 -18.2000 38 N1b N 29.1200 -26.3200 39 O5a O 30.3100 -24.2900 40 C1c C 27.9300 -25.6200 41 C1b C 26.7400 -26.3200 42 C5a C 27.5800 -24.2900 43 C1b C 25.5500 -25.6200 44 N1a N 26.1800 -24.5000 45 O5a O 27.5800 -22.9600 46 C5a C 24.3600 -26.3200 47 N1b N 23.1700 -25.6200 48 O5a O 24.3600 -27.6500 49 C1c C 22.0500 -26.3200 50 C5a C 20.8600 -25.6200 51 C1b C 21.9800 -27.6500 52 N1b N 19.6700 -26.2500 53 O5a O 20.8600 -24.2200 54 C1b C 20.7900 -28.3500 55 C1c C 18.4800 -26.9500 56 C1b C 20.7900 -29.6800 57 C5a C 17.2900 -26.2500 58 C1a C 18.4800 -28.2800 59 C1b C 19.6000 -30.3800 60 N1b N 16.1000 -26.9500 61 O5a O 17.2900 -24.8500 62 N1b N 19.6000 -31.7100 63 C1c C 14.9800 -27.5800 64 C6a C 13.7900 -26.8800 65 C1a C 14.9800 -28.9800 66 O6a O 12.6000 -27.5800 67 O6a O 13.7900 -25.5500 68 C1b C 48.4400 -13.7200 69 C1b C 47.3900 -14.4200 70 C2c C 46.1300 -13.7200 71 C1a C 46.1300 -12.3200 72 C1b C 44.9400 -15.8200 73 C2b C 44.9400 -14.4200 74 O2b O 43.1900 -16.8700 75 C1a C 62.1600 -14.4200 76 C2c C 60.9000 -13.7200 77 C2b C 59.6400 -14.4200 78 C1a C 60.9000 -12.3200 79 C1b C 58.3800 -13.7200 80 C1b C 57.1900 -14.4200 81 C2c C 55.9300 -13.7200 82 C2b C 54.6700 -14.4200 83 C1a C 55.9300 -12.3200 84 C1b C 53.4100 -13.7200 85 C1b C 52.2200 -14.4200 86 C2c C 50.9600 -13.7200 87 C2b C 49.7000 -14.4200 88 C1a C 50.9600 -12.3200 89 P1b P 41.7200 -16.8700 90 O2c O 40.2500 -16.8700 91 O1c O 41.7200 -15.4000 92 O1c O 41.7200 -18.3400 93 P1b P 38.7800 -16.8700 94 O1c O 38.7800 -15.4000 95 O1c O 38.7800 -18.3400 96 C5a C 20.8124 -32.4100 97 C1b C 22.0249 -31.7100 98 N1b N 23.2373 -32.4100 99 O5a O 20.8124 -33.8100 100 C5a C 24.4524 -31.7100 101 C1b C 25.6649 -32.4100 102 N1b N 26.8773 -31.7100 103 C5a C 28.0897 -32.4100 104 C1b C 29.3022 -31.7100 105 N1b N 30.5146 -32.4100 106 O5a O 24.4524 -30.3100 107 O5a O 28.0897 -33.8100 108 C5a C 31.7324 -31.7100 109 C1b C 32.9449 -32.4100 110 N1b N 34.1573 -31.7100 111 C5a C 35.3697 -32.4100 112 C1b C 36.5822 -31.7100 113 N1a N 37.7946 -32.4100 114 O5a O 31.7324 -30.3100 115 O5a O 35.3697 -33.8100 116 C1b C 47.3900 -14.4200 117 C2c C 46.1300 -13.7200 118 C1a C 46.1300 -12.3200 119 C1b C 44.9400 -15.8200 120 C2b C 44.9400 -14.4200 121 C1b C 47.3900 -14.4200 122 C2c C 46.1300 -13.7200 123 C1a C 46.1300 -12.3200 124 C1b C 44.9400 -15.8200 125 C2b C 44.9400 -14.4200 126 C1b C 47.3900 -14.4200 127 C2c C 46.1300 -13.7200 128 C1a C 46.1300 -12.3200 129 C1b C 44.9400 -15.8200 130 C2b C 44.9400 -14.4200 131 C1b C 47.3900 -14.4200 132 C2c C 46.1300 -13.7200 133 C1a C 46.1300 -12.3200 134 C1b C 44.9400 -15.8200 135 C2b C 44.9400 -14.4200 136 C1b C 47.3900 -14.4200 137 C2c C 46.1300 -13.7200 138 C1a C 46.1300 -12.3200 139 C1b C 44.9400 -15.8200 140 C2b C 44.9400 -14.4200 141 C1b C 47.3900 -14.4200 142 C2c C 46.1300 -13.7200 143 C1a C 46.1300 -12.3200 144 C1b C 44.9400 -15.8200 145 C2b C 44.9400 -14.4200 146 C1b C 47.3900 -14.4200 147 C2c C 46.1300 -13.7200 148 C1a C 46.1300 -12.3200 149 C1b C 44.9400 -15.8200 150 C2b C 44.9400 -14.4200 BOND 151 1 46 48 2 2 49 47 1 #Up 3 49 50 1 4 49 51 1 5 50 52 1 6 50 53 2 7 51 54 1 8 55 52 1 #Down 9 54 56 1 10 55 57 1 11 55 58 1 12 56 59 1 13 57 60 1 14 57 61 2 15 59 62 1 16 63 60 1 #Down 17 63 64 1 18 63 65 1 19 64 66 1 20 64 67 2 21 7 10 1 22 26 28 1 23 1 2 1 24 1 3 1 25 1 4 1 #Up 26 2 5 1 27 2 6 1 #Down 28 3 7 1 29 3 8 1 #Down 30 4 9 1 31 5 10 1 32 5 11 1 #Up 33 12 6 1 #Up 34 7 13 1 #Down 35 8 14 1 36 9 15 1 37 9 16 1 #Up 38 11 17 1 39 12 18 1 40 12 19 1 41 14 20 1 42 14 21 2 43 15 22 1 44 15 23 2 45 18 24 1 46 18 25 1 #Down 47 19 26 1 48 27 22 1 #Up 49 24 28 1 50 24 29 1 #Up 51 25 30 1 52 26 31 1 #Up 53 27 32 1 54 27 33 1 55 28 34 1 #Down 56 30 35 1 57 30 36 2 58 31 37 1 59 32 38 1 60 32 39 2 61 40 38 1 #Down 62 40 41 1 63 40 42 1 64 41 43 1 65 42 44 1 66 42 45 2 67 43 46 1 68 46 47 1 69 79 80 1 70 80 81 1 71 81 82 2 72 81 83 1 73 82 84 1 74 77 79 1 75 75 76 1 76 76 77 2 77 84 85 1 78 85 86 1 79 86 87 2 80 86 88 1 81 87 68 1 82 76 78 1 83 74 89 1 84 89 90 1 85 89 91 1 86 89 92 2 87 90 93 1 88 93 13 1 89 93 94 1 90 93 95 2 91 62 96 1 92 96 97 1 93 97 98 1 94 96 99 2 95 98 100 1 96 100 101 1 97 101 102 1 98 102 103 1 99 103 104 1 100 104 105 1 101 100 106 2 102 103 107 2 103 105 108 1 104 108 109 1 105 109 110 1 106 110 111 1 107 111 112 1 108 112 113 1 109 108 114 2 110 111 115 2 111 68 69 1 112 70 71 1 113 70 69 1 114 72 73 1 115 73 70 2 116 72 116 1 117 117 118 1 118 117 116 1 119 119 120 1 120 120 117 2 121 119 121 1 122 122 123 1 123 122 121 1 124 124 125 1 125 125 122 2 126 124 126 1 127 127 128 1 128 127 126 1 129 129 130 1 130 130 127 2 131 129 131 1 132 132 133 1 133 132 131 1 134 134 135 1 135 135 132 2 136 134 136 1 137 137 138 1 138 137 136 1 139 139 140 1 140 140 137 2 141 139 141 1 142 142 143 1 143 142 141 1 144 144 145 1 145 145 142 2 146 144 146 1 147 147 148 1 148 147 146 1 149 149 150 1 150 150 147 2 151 149 74 1 BRACKET 1 44.6600 -16.8700 44.6600 -11.6900 1 47.6000 -11.6900 47.6000 -16.8700 1 8 ORIGINAL 1 69 70 71 72 73 REPEAT 1 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 1 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 1 148 149 150 /// ENTRY C05357 Compound NAME Oxidized azurin; Azurinox REACTION R00785 R02675 R05751 R09480 R11194 R12133 R12134 R12653 ENZYME 1.1.9.1 1.7.2.1 1.17.9.1 1.17.9.2 1.20.9.1 DBLINKS PubChem: 7734 ChEBI: 7833 /// ENTRY C18054 Compound NAME 2-Amino-2-deoxyisochorismate; (2S)-2-Amino-4-deoxychorismate; (2S,3S)-3-(1-Carboxyvinyloxy)-2,3-dihydroanthranilate FORMULA C10H11NO5 EXACT_MASS 225.0637 MOL_WEIGHT 225.20 REACTION R08956 R09559 R11463 R12937 R12938 PATHWAY map00405 Phenazine biosynthesis map01059 Biosynthesis of enediyne antibiotics map01100 Metabolic pathways map01110 Biosynthesis of secondary metabolites MODULE M00826 C-1027 benzoxazolinate moiety biosynthesis, chorismate => benzoxazolinyl-CoA M00835 Pyocyanine biosynthesis, chorismate => pyocyanine ENZYME 1.3.8.16 2.6.1.86 2.6.1.123 3.3.2.15 DBLINKS PubChem: 96024274 ChEBI: 49197 PDB-CCD: QLI NIKKAJI: J1.630.571E ATOM 16 1 C1y C 24.8867 -24.8543 2 C1y C 24.8867 -23.4418 3 C2x C 23.6548 -25.5767 4 O2a O 26.1697 -25.9079 5 C2y C 23.6548 -22.7388 6 C2x C 22.4357 -24.8543 7 C2c C 27.3824 -25.2047 8 C2x C 22.4357 -23.4418 9 C6a C 23.6484 -21.3326 10 C6a C 28.6014 -25.9014 11 C2a C 27.3824 -23.8692 12 O6a O 24.8674 -20.6360 13 O6a O 22.4294 -20.6425 14 O6a O 28.6014 -27.3074 15 O6a O 29.6732 -25.2623 16 N1a N 26.1183 -22.4461 BOND 16 1 1 2 1 2 1 3 1 3 1 4 1 #Up 4 2 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 7 10 1 10 7 11 2 11 9 12 1 12 9 13 2 13 10 14 1 14 10 15 2 15 6 8 1 16 2 16 1 #Down /// ENTRY C18055 Compound NAME N-Acetyl-alpha-D-hexosamine 1-phosphate FORMULA C8H16NO9P EXACT_MASS 301.0563 MOL_WEIGHT 301.19 COMMENT Generic compound in reaction hierarchy REACTION R08962 ENZYME 2.7.1.162 DBLINKS PubChem: 96024275 ChEBI: 81474 PDB-CCD: GN1 NG1 NIKKAJI: J442.512J ATOM 19 1 C1y C 25.4010 -19.6047 2 C1y C 25.4010 -18.2273 3 C1y C 24.2005 -20.2935 4 O2x O 24.2005 -17.5387 5 O2b O 26.5890 -17.5387 6 C1y C 23.0063 -19.6047 7 O1a O 24.2005 -21.6647 8 C1y C 23.0063 -18.2273 9 P1b P 26.5890 -16.1611 10 O1a O 21.8311 -20.2935 11 C1b C 21.8311 -17.5387 12 O1c O 26.5890 -14.7899 13 O1c O 27.9664 -16.1611 14 O1c O 25.2178 -16.1611 15 O1a O 20.7822 -18.4296 16 N1b N 26.6224 -20.3000 17 C5a C 27.8349 -19.6000 18 C1a C 29.0473 -20.3000 19 O5a O 27.8349 -18.2002 BOND 19 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 #Down 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 8 11 1 #Up 11 9 12 2 12 9 13 1 13 9 14 1 14 11 15 1 15 6 8 1 16 1 16 1 17 16 17 1 18 17 18 1 19 17 19 2 /// ENTRY C18052 Compound NAME Lavandulyl diphosphate FORMULA C10H20O7P2 EXACT_MASS 314.0684 MOL_WEIGHT 314.21 REACTION R08950 ENZYME 2.5.1.69 BRITE Lipids [BR:br08002] PR Prenol lipids PR01 Isoprenoids PR0102 C10 isoprenoids (monoterpenes) PR010201 Acyclic monoterpenoids C18052 Lavandulyl diphosphate DBLINKS PubChem: 96024272 ChEBI: 50280 LIPIDMAPS: LMPR0102010017 ATOM 19 1 P1b P 22.2568 -23.1903 2 O2c O 23.5962 -23.1903 3 O1c O 20.9295 -23.2026 4 O1c O 22.2568 -21.7234 5 O1c O 22.2568 -24.5299 6 P1b P 24.9296 -23.1903 7 O2b O 26.2691 -23.1903 8 O1c O 24.9296 -21.7234 9 O1c O 24.9296 -24.5299 10 C1b C 27.4446 -23.8689 11 C1c C 28.6316 -23.1834 12 C1b C 29.8010 -23.8585 13 C2b C 30.9764 -24.5371 14 C2c C 30.0167 -25.4968 15 C1a C 29.0569 -26.4564 16 C1a C 31.1921 -26.1754 17 C2c C 29.6215 -22.1934 18 C1a C 30.9622 -22.5527 19 C2a C 29.2576 -20.8351 BOND 18 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 2 5 2 6 1 6 6 7 1 7 6 8 1 8 6 9 2 9 7 10 1 10 11 10 1 #Up 11 11 12 1 12 12 13 1 #Down 13 13 14 2 14 14 15 1 #Up 15 14 16 1 #Up 16 11 17 1 17 17 18 1 #Up 18 17 19 2 /// ENTRY C05896 Compound NAME Crosslinked peptidoglycan COMMENT Generic compound in reaction hierarchy PATHWAY map00550 Peptidoglycan biosynthesis map00572 Arabinogalactan biosynthesis - Mycobacterium map01100 Metabolic pathways DBLINKS PubChem: 8184 /// ENTRY C18050 Compound NAME beta-D-Fructofuranosyl-alpha-D-mannopyranoside 6F-phosphate; Mannosylfructose 6-phosphate FORMULA C12H23O14P EXACT_MASS 422.0825 MOL_WEIGHT 422.28 REACTION R08947 R08982 ENZYME 2.4.1.246 3.1.3.79 DBLINKS PubChem: 96024270 ChEBI: 51834 ATOM 27 1 O2a O 24.5502 -22.6888 2 C1y C 23.3398 -23.4008 3 O2x O 22.1295 -22.6888 4 C1y C 23.3398 -24.7535 5 C1y C 20.9192 -23.4008 6 C1y C 22.1295 -25.4654 7 O1a O 24.5502 -25.4654 8 C1y C 20.9192 -24.7535 9 C1b C 19.7089 -22.6888 10 O1a O 22.1295 -26.8893 11 O1a O 19.7089 -25.4654 12 O1a O 18.7122 -23.6143 13 C1z C 25.7605 -21.9057 14 O2x O 26.8996 -21.1225 15 C1y C 26.1876 -23.2584 16 C1b C 24.8349 -20.9802 17 C1y C 28.0387 -21.9769 18 C1y C 27.6115 -23.2584 19 O1a O 25.4045 -24.4687 20 O1a O 28.4659 -24.3975 21 C1b C 28.8302 -21.0088 22 O2b O 30.0405 -21.0088 23 P1b P 31.4644 -21.0088 24 O1c O 32.8883 -21.0088 25 O1c O 31.4644 -19.5849 26 O1c O 31.4644 -22.6427 27 O1a O 23.4110 -20.9802 BOND 28 1 2 1 1 #Down 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 #Up 7 5 8 1 8 5 9 1 #Up 9 6 10 1 #Up 10 8 11 1 #Down 11 9 12 1 12 6 8 1 13 13 14 1 14 13 15 1 15 13 16 1 #Up 16 14 17 1 17 15 18 1 18 15 19 1 #Down 19 18 20 1 #Up 20 17 18 1 21 17 21 1 #Down 22 21 22 1 23 22 23 1 24 23 24 1 25 23 25 1 26 23 26 2 27 13 1 1 #Down 28 16 27 1 /// ENTRY C00099 Compound NAME beta-Alanine; 3-Aminopropionic acid; 3-Aminopropanoate FORMULA C3H7NO2 EXACT_MASS 89.0477 MOL_WEIGHT 89.09 REMARK Same as: D07561 REACTION R00489 R00904 R00905 R00906 R00907 R00908 R00909 R00910 R00911 R00912 R00913 R00914 R00915 R00916 R00917 R01164 R01166 R02473 R02474 R02741 R03286 R03288 R03935 R09379 R09648 R10821 PATHWAY map00240 Pyrimidine metabolism map00410 beta-Alanine metabolism map00640 Propanoate metabolism map00770 Pantothenate and CoA biosynthesis map01100 Metabolic pathways map01110 Biosynthesis of secondary metabolites map01240 Biosynthesis of cofactors map04080 Neuroactive ligand-receptor interaction map04974 Protein digestion and absorption MODULE M00046 Pyrimidine degradation, uracil => beta-alanine, thymine => 3-aminoisobutanoate M00119 Pantothenate biosynthesis, valine/L-aspartate => pantothenate M00913 Pantothenate biosynthesis, 2-oxoisovalerate/spermine => pantothenate ENZYME 1.2.1.3 1.2.1.5 1.2.1.19 1.5.1.26 2.6.1.18 2.6.1.19 2.6.1.55 2.6.1.120 2.8.3.- 3.4.13.4 3.4.13.5 3.4.13.18 3.4.13.20 3.5.1.6 3.5.1.21 3.5.1.22 3.5.1.100 3.5.3.17 4.1.1.11 4.1.1.15 6.3.2.1 6.3.2.11 6.3.2.23 6.3.2.36 6.3.2.44 BRITE Compounds with biological roles [BR:br08001] Peptides Amino acids Other amino acids C00099 beta-Alanine Amines Biogenic amines C00099 beta-Alanine DBLINKS CAS: 107-95-9 PubChem: 3399 ChEBI: 16958 KNApSAcK: C00001333 PDB-CCD: BAL NIKKAJI: J4.070C ATOM 6 1 C1b C 25.6778 -16.8919 2 C6a C 24.4732 -16.1936 3 C1b C 26.8940 -16.1936 4 O6a O 23.2571 -16.8978 5 O6a O 24.4732 -14.7912 6 N1a N 28.1045 -16.8919 BOND 5 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 ///