Marvin 06291009412D 107107 0 0 1 0 999 V2000 5.6320 -14.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3477 -14.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0596 -14.8423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3526 -13.6006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7789 -14.4355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4897 -14.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2079 -14.4483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4824 -15.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7789 -13.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0645 -13.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0645 -12.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9272 -14.8551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6380 -14.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3562 -14.8423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6307 -13.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9272 -15.6801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2128 -16.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6416 -16.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0755 -14.4355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7861 -14.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5043 -14.4483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7789 -15.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0755 -13.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3609 -13.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3609 -12.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2237 -14.8551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9344 -14.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6525 -14.8423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9270 -13.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2237 -15.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3718 -14.4355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0826 -14.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0753 -15.6793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8008 -14.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3718 -13.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6574 -13.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6574 -12.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7797 -16.1115 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7577 -16.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0323 -17.3294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4608 -17.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5013 -15.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2084 -16.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9956 -18.1551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2635 -18.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2268 -19.3595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5681 -18.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6949 -18.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6655 -19.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5003 -19.7534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7972 -19.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0718 -19.7152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8192 -18.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4856 -20.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1926 -21.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1779 -21.8282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3599 -19.2957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3672 -18.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6566 -18.0518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0854 -18.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6455 -19.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6455 -20.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9311 -20.9457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6492 -17.2255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3600 -16.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3525 -15.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0780 -17.2128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9275 -16.8258 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2204 -17.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9128 -16.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9381 -16.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7766 -11.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4922 -12.3638 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2043 -11.9470 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.0848 -13.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8998 -13.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0730 -11.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7887 -12.3638 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.5007 -11.9470 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.3811 -13.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1962 -13.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3694 -11.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0851 -12.3638 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.7970 -11.9470 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 16.6775 -13.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4925 -13.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8899 -22.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6056 -21.8375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 18.3175 -22.2543 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.1981 -21.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0132 -21.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2189 -20.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5032 -20.9365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7913 -20.5197 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 10.9108 -21.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0958 -21.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6321 -15.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3467 -16.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3469 -16.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0614 -17.3077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0616 -18.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7758 -16.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7762 -18.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1938 -16.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9301 -15.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9368 -19.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3649 -19.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 3 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 7 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 6 0 0 0 19 14 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 19 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 21 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 26 30 1 0 0 0 0 31 28 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 31 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 38 33 1 6 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 38 42 1 0 0 0 0 42 43 1 0 0 0 0 44 40 1 1 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 44 48 1 0 0 0 0 48 49 1 0 0 0 0 50 46 1 1 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 50 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 57 52 1 1 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 57 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 64 59 1 1 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 64 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 1 0 0 0 30 71 1 0 0 0 0 71 67 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 2 0 0 0 0 73 76 2 0 0 0 0 72 11 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 2 0 0 0 0 78 81 2 0 0 0 0 77 25 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 2 0 0 0 0 83 86 2 0 0 0 0 82 37 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 88 91 2 0 0 0 0 87 56 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 93 95 2 0 0 0 0 93 96 2 0 0 0 0 92 63 1 0 0 0 0 1 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 100102 1 6 0 0 0 101103 1 0 0 0 0 43104 1 0 0 0 0 43105 1 0 0 0 0 49106 1 0 0 0 0 49107 1 0 0 0 0 M CHG 5 74 -1 79 -1 84 -1 89 -1 94 -1 M END > CHEBI:59666 > colistimethate A(5-) > The penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate A. > 3 > polymyxin E1 methanesulfonate(5-); polymyxin E1 methanesulfonate penta-anion; colistin A methanesulfonate(5-); colistimethate A penta-anion > {[(3S)-4-{[(3S,6S,9S,12S,15R,18S,21S)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris{2-[(sulfonatomethyl)amino]ethyl}-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}-3-{[(2S,3R)-3-hydroxy-2-({(2S)-2-{[(6R)-6-methyloctanoyl]amino}-4-[(sulfonatomethyl)amino]butanoyl}amino)butanoyl]amino}-4-oxobutyl]amino}methanesulfonate > C58H105N16O28S5 > 1634.87000 > 1633.59152 > -5 > CC[C@@H](C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O > InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/p-5/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+/m1/s1 > BSSIRFLGSWHWDE-NHYGBIDUSA-I $$$$