Mrv1533005141521442D 95 97 0 0 0 0 999 V2000 12.3501 4.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8398 3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0233 3.7714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6563 3.5357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4729 3.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7791 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2687 2.0036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3915 1.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0646 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8812 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1874 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3101 -1.1786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1266 -1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7998 -1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3708 -0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1667 -1.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0439 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7377 0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9212 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6150 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1253 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8191 2.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3295 3.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6315 3.4451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5336 -1.3554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8398 -2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6563 -2.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3295 -2.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5129 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1861 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6757 -3.8304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3488 -4.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9819 -4.5964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6357 -3.5357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4522 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9625 -3.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7584 -4.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2481 -5.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5543 -5.8339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8812 -5.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3708 -5.9518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6977 -5.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8204 -6.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1266 -7.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6163 -7.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9225 -8.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9432 -7.1893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2494 -7.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0659 -8.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3928 -7.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6990 -8.3089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1886 -8.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4949 -9.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3114 -9.8411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6176 -10.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7403 -11.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5569 -11.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6796 -12.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3527 -13.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0672 -10.9607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1073 -11.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9845 -10.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1680 -10.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6576 -10.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8411 -10.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5349 -10.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0452 -9.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3721 -8.8393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7390 -8.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3308 -5.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2080 -4.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0246 -4.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5349 -4.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3514 -4.3607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5556 -2.9464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6783 -3.8304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5956 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1060 3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9018 1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9832 4.0661 0.0000 O 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 15 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 4 28 1 0 0 0 0 22 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 37 40 1 0 0 0 0 33 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 68 72 1 0 0 0 0 65 73 2 0 0 0 0 63 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 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 80 81 1 0 0 0 0 75 81 2 0 0 0 0 62 82 2 0 0 0 0 58 82 1 0 0 0 0 57 83 2 0 0 0 0 52 84 2 0 0 0 0 50 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 89 91 1 0 0 0 0 7 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 6 95 2 0 0 0 0 M END > CHEM042225 > chemdb > CC(O)C1NC(=O)C(NC(=O)C(CCCN(O)C=O)NC(=O)C(CCCCNC1=O)NC(=O)C(CCCN(O)C=O)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C1CCNC(=N1)C(CC1=CC=C(O)C=C1)NC(=O)CCC(N)C(O)=O)C(C)O > InChI=1S/C56H90N18O21/c1-29(79)43-53(90)61-19-4-3-8-34(46(83)66-37(11-7-23-74(95)28-78)50(87)71-44(30(2)80)54(91)72-43)65-47(84)36(10-6-22-73(94)27-77)68-52(89)40(25-75)69-48(85)35(9-5-20-62-56(58)59)67-51(88)41(26-76)70-49(86)38-18-21-60-45(64-38)39(24-31-12-14-32(81)15-13-31)63-42(82)17-16-33(57)55(92)93/h12-15,27-30,33-41,43-44,75-76,79-81,94-95H,3-11,16-26,57H2,1-2H3,(H,60,64)(H,61,90)(H,63,82)(H,65,84)(H,66,83)(H,67,88)(H,68,89)(H,69,85)(H,70,86)(H,71,87)(H,72,91)(H,92,93)(H4,58,59,62) > XXKMKYGWXRCAHF-UHFFFAOYSA-N > C56H90N18O21 > 1351.441 > 1350.65279199 > 27 > 185 > 134.83299801355992 > 0 > 23 > 0 > 0 > 2-amino-4-[(1-{4-[(1-{[1-({1-[(1-{[3,6-bis(1-hydroxyethyl)-9-[3-(N-hydroxyformamido)propyl]-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-4-(N-hydroxyformamido)butyl)carbamoyl]-2-hydroxyethyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]butanoic acid > -2.81 > -14.409310252338718 > -3.63 > 1 > 3 > 2 > 8.234265338258112 > 1.850983891219626 > 11.877198992259897 > 622.8399999999999 > 337.3719000000002 > 34 > 0 > 3.19e-01 g/l > 2-amino-4-[(1-{4-[(1-{[1-({1-[(1-{[3,6-bis(1-hydroxyethyl)-9-[3-(N-hydroxyformamido)propyl]-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-4-(N-hydroxyformamido)butyl)carbamoyl]-2-hydroxyethyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]butanoic acid > 0 > ferribactin $$$$