Mrv1533007141517472D 115118 0 0 1 0 999 V2000 17.2859 5.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7926 6.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0393 2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5405 11.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4154 10.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4175 7.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4880 5.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0393 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4613 5.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0290 6.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3248 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4682 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7538 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4682 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3400 5.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0850 4.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0393 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7538 -0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1650 5.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 3.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2791 9.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1678 10.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3248 4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9995 10.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3248 -0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1344 -3.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4509 8.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0544 -3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6518 10.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0271 6.6459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3767 6.4762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3248 1.5884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0393 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4199 4.9608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8959 3.2384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0427 8.9286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1109 9.6266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6104 -0.4741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1814 -1.2991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0380 2.4134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4669 0.7634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7494 8.1845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6091 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4042 10.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2025 6.6206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6131 6.7885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6104 1.1759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0380 3.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 4.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1541 8.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4586 9.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9858 8.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9608 6.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3248 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7683 7.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3248 5.7134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8121 5.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8794 -3.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 3.6509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7995 -3.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 3.6509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6950 9.4337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0722 5.4660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8745 9.3143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 -1.7116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3248 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9456 7.3831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 2.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5018 7.6060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 3.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7519 9.8655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2929 11.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -0.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4669 -0.8866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 3.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9047 4.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 2.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9177 7.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5699 8.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3248 -1.7116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 -0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3335 7.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1972 6.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1453 0.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0806 8.0857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.8517 6.6711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1403 6.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0393 2.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7676 4.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6104 2.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3905 8.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3473 9.9389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 -0.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 -2.1241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 2.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1814 1.1759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1245 7.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5929 7.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7244 5.9711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8959 0.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 13 12 2 0 0 0 0 14 12 1 0 0 0 0 16 15 1 0 0 0 0 18 13 1 0 0 0 0 19 14 2 0 0 0 0 20 15 1 0 0 0 0 21 17 1 0 0 0 0 23 22 1 0 0 0 0 24 17 1 0 0 0 0 25 16 1 0 0 0 0 34 4 1 0 0 0 0 34 5 1 0 0 0 0 34 26 1 0 0 0 0 35 6 1 1 0 0 0 35 9 1 0 0 0 0 36 7 1 6 0 0 0 36 10 1 0 0 0 0 37 8 1 6 0 0 0 37 11 1 0 0 0 0 38 18 2 0 0 0 0 38 19 1 0 0 0 0 38 27 1 0 0 0 0 39 28 1 0 0 0 0 39 31 2 0 0 0 0 40 20 1 0 0 0 0 41 21 1 6 0 0 0 42 22 1 0 0 0 0 43 26 1 0 0 0 0 44 27 1 1 0 0 0 45 28 1 1 0 0 0 46 29 1 1 0 0 0 47 30 1 1 0 0 0 48 32 1 0 0 0 0 49 29 1 0 0 0 0 50 23 1 0 0 0 0 51 30 1 0 0 0 0 52 35 1 0 0 0 0 53 36 1 0 0 0 0 54 37 1 1 0 0 0 55 46 1 0 0 0 0 56 40 1 0 0 0 0 57 41 1 0 0 0 0 58 42 1 0 0 0 0 59 43 1 0 0 0 0 60 44 1 0 0 0 0 61 45 1 0 0 0 0 62 47 1 0 0 0 0 48 63 1 6 0 0 0 64 53 1 0 0 0 0 65 54 1 0 0 0 0 66 52 1 0 0 0 0 67 24 1 0 0 0 0 68 49 2 0 0 0 0 52 69 1 1 0 0 0 70 31 1 0 0 0 0 70 33 2 0 0 0 0 71 25 1 4 0 0 0 71 55 2 0 0 0 0 72 33 1 0 0 0 0 72 39 1 0 0 0 0 73 41 1 0 0 0 0 73 56 2 0 0 0 0 42 74 1 6 0 0 0 74 59 2 0 0 0 0 40 75 1 1 0 0 0 75 64 2 0 0 0 0 43 76 1 1 0 0 0 76 63 2 0 0 0 0 77 45 1 0 0 0 0 77 60 2 0 0 0 0 78 46 1 0 0 0 0 78 62 2 0 0 0 0 79 47 1 0 0 0 0 79 61 2 0 0 0 0 80 44 1 0 0 0 0 80 65 2 0 0 0 0 81 48 1 0 0 0 0 81 66 2 0 0 0 0 82 54 1 0 0 0 0 82 57 2 0 0 0 0 53 83 1 6 0 0 0 83 58 2 0 0 0 0 84 49 1 0 0 0 0 85 50 2 0 0 0 0 86 50 1 0 0 0 0 87 51 2 0 0 0 0 88 51 1 0 0 0 0 89 55 1 0 0 0 0 56 90 1 4 0 0 0 57 91 1 4 0 0 0 58 92 1 4 0 0 0 59 93 1 4 0 0 0 60 94 1 4 0 0 0 61 95 1 4 0 0 0 62 96 1 4 0 0 0 63 97 1 4 0 0 0 64 98 1 4 0 0 0 65 99 1 4 0 0 0 100 32 1 0 0 0 0 100 66 1 0 0 0 0 35101 1 6 0 0 0 36102 1 1 0 0 0 37103 1 1 0 0 0 40104 1 1 0 0 0 41105 1 1 0 0 0 42106 1 6 0 0 0 43107 1 1 0 0 0 44108 1 1 0 0 0 45109 1 6 0 0 0 46110 1 6 0 0 0 47111 1 1 0 0 0 48112 1 1 0 0 0 52113 1 1 0 0 0 53114 1 6 0 0 0 54115 1 1 0 0 0 M END > FDB011940 > foodb > [H][C@](C)(CC)[C@]([H])(N)C1=N[C@@]([H])(CS1)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CCC(O)=O)C(O)=N[C@]([H])(C(O)=N[C@@]1([H])CCCCN=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@@]([H])(CC(O)=O)N=C(O)[C@]([H])(CC2=CN=CN2)N=C(O)[C@@]([H])(CC2=CC=CC=C2)N=C(O)[C@]([H])(N=C(O)[C@@]([H])(CCCN)N=C1O)[C@@]([H])(C)CC)[C@@]([H])(C)CC > InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54+/m0/s1 > CLKOFPXJLQSYAH-KWOGWQNJSA-N > C66H103N17O16S > 1422.71 > 1421.748941479 > 32 > 203 > 148.3759155553014 > 0 > 18 > 0 > 0 > (4R)-4-{[(2S)-2-({[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-4-{[(1S,2S)-1-{[(3S,6R,9S,12R,15R,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-2,5,8,11,14,17,20-heptahydroxy-3-[(C-hydroxycarbonimidoyl)methyl]-9-[(1H-imidazol-5-yl)methyl]-1,4,7,10,13,16,19-heptaazacyclopentacosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}butanoic acid > 0.43 > 7.312827928666667 > -4.48 > 1 > 4 > 0 > 3.0394670720288173 > 2.6343153866297966 > 570.2500000000003 > 380.38029999999986 > 31 > 0 > 4.70e-02 g/l > (4R)-4-{[(2S)-2-({[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-4-{[(1S,2S)-1-{[(3S,6R,9S,12R,15R,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-2,5,8,11,14,17,20-heptahydroxy-3-(C-hydroxycarbonimidoylmethyl)-9-(3H-imidazol-4-ylmethyl)-1,4,7,10,13,16,19-heptaazacyclopentacosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}butanoic acid > 0 > FDB011940 > Bacitracin $$$$