Ketcher 12041909442D 1 1.00000 0.00000 0 107107 0 1 0 999 V2000 6.7823 -17.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6442 -17.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5015 -17.8737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6501 -16.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3677 -17.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2236 -17.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0885 -17.3992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2148 -18.8816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3677 -16.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5074 -15.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5074 -14.9001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9547 -17.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8107 -17.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6756 -17.8737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8019 -16.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9547 -18.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0944 -19.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8150 -19.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5418 -17.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3975 -17.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2624 -17.3992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3889 -18.8816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5418 -16.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6813 -15.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6813 -14.9001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1287 -17.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9846 -17.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8494 -17.8737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9757 -16.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1287 -18.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7156 -17.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5716 -17.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5628 -18.8816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4364 -17.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7156 -16.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8553 -15.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8553 -14.9001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4110 -19.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3845 -20.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5110 -20.8688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2312 -20.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2800 -18.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1315 -19.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4668 -21.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5852 -22.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5410 -23.3135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7477 -21.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3089 -22.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2735 -23.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6661 -23.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8194 -23.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9458 -23.7418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8459 -22.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6484 -24.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4998 -25.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4821 -26.2864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0885 -23.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0973 -22.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2416 -21.7387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9622 -21.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2282 -23.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2282 -24.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3679 -25.2237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2327 -20.7436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0886 -20.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0796 -19.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9533 -20.7283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3636 -20.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5121 -20.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3459 -19.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9891 -19.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3649 -14.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2266 -14.8890 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0842 -14.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7360 -15.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7175 -15.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5388 -14.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4007 -14.8890 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.2581 -14.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9098 -15.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8914 -15.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7127 -14.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5746 -14.8890 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.4319 -14.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0837 -15.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0652 -15.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3395 -26.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2014 -26.2976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.0587 -26.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7106 -25.4358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6922 -25.4358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5102 -24.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6484 -25.2126 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.7911 -24.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1392 -26.0743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1578 -26.0743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7824 -18.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6430 -19.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6432 -20.3462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5036 -20.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5039 -21.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3639 -20.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3644 -22.3078 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 23.1139 -20.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0006 -18.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3960 -23.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1157 -23.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 5 3 1 1 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 5 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 7 1 6 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 12 16 1 0 0 0 16 17 1 0 0 0 16 18 1 6 0 0 19 14 1 1 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 19 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 21 1 6 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 26 30 1 0 0 0 31 28 1 1 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 34 2 0 0 0 31 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 38 33 1 6 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 41 2 0 0 0 38 42 1 0 0 0 42 43 1 0 0 0 44 40 1 1 0 0 44 45 1 0 0 0 45 46 1 0 0 0 45 47 2 0 0 0 44 48 1 0 0 0 48 49 1 0 0 0 50 46 1 1 0 0 50 51 1 0 0 0 51 52 1 0 0 0 51 53 2 0 0 0 50 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 57 52 1 1 0 0 57 58 1 0 0 0 58 59 1 0 0 0 58 60 2 0 0 0 57 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 64 59 1 1 0 0 64 65 1 0 0 0 65 66 2 0 0 0 65 67 1 0 0 0 64 68 1 0 0 0 68 69 1 0 0 0 68 70 1 1 0 0 30 71 1 0 0 0 71 67 1 0 0 0 72 73 1 0 0 0 73 74 1 0 0 0 73 75 2 0 0 0 73 76 2 0 0 0 72 11 1 0 0 0 77 78 1 0 0 0 78 79 1 0 0 0 78 80 2 0 0 0 78 81 2 0 0 0 77 25 1 0 0 0 82 83 1 0 0 0 83 84 1 0 0 0 83 85 2 0 0 0 83 86 2 0 0 0 82 37 1 0 0 0 87 88 1 0 0 0 88 89 1 0 0 0 88 90 2 0 0 0 88 91 2 0 0 0 87 56 1 0 0 0 92 93 1 0 0 0 93 94 1 0 0 0 93 95 2 0 0 0 93 96 2 0 0 0 92 63 1 0 0 0 1 97 1 0 0 0 97 98 1 0 0 0 98 99 1 0 0 0 99100 1 0 0 0 100101 1 0 0 0 100102 1 6 0 0 101103 1 0 0 0 43104 1 0 0 0 43105 1 0 0 0 49106 1 0 0 0 49107 1 0 0 0 M END > CHEBI:59662 > colistimethate > A mixture where R = H or Me. Colistin in which each of the primary amino groups is converted to the corresponding aminomethanesulfonic acid. It is prepared from colistin by the action of formaldehyde followed by sodium bisulfite. A polymyxin antibiotic, it is used as its penta-sodium salt in the treatment of severe infections, particularly of multidrug-resistant Gram-negative bacteria such as Pseudomonas aeruginosa and Acinetobacter baumannii. > 3 > C57H107N16O28S5R > 1624.883 > 1623.60443 > 0 > C(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H]1C(N[C@H](C(N[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)NCC1)[C@@H](C)O)=O)CCNCS(O)(=O)=O)=O)CCNCS(O)(=O)=O)=O)CC(C)C)=O)CC(C)C)=O)CCNCS(O)(=O)=O)=O)=O)CCNCS(O)(=O)=O)=O)[C@@H](C)O)=O)CCNCS(O)(=O)=O)=O)CCC[C@@H](C*)C > DB01111 > 16931410 $$$$