Marvin 06120909462D 120126 0 0 1 0 999 V2000 14.2194 -3.9172 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7597 -4.2664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6373 -4.2105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1018 -3.8613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1018 -3.2187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7118 -2.9252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2194 -3.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7118 -2.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2042 -1.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5895 -2.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5243 -4.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6373 -4.8532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1613 -4.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1613 -5.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4442 -5.5285 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 14.7597 -5.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7084 -6.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7084 -7.5542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9912 -7.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2834 -7.5310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5616 -7.9268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8584 -7.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8584 -6.6787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1645 -6.2456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1645 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5125 -4.9836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5125 -4.1594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8187 -3.6936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0736 -4.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3658 -3.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6346 -4.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6346 -4.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3424 -5.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0736 -4.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 -5.2724 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.8745 -2.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2530 -3.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2530 -2.9624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2949 -2.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6010 -1.7004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6010 -0.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3321 -0.4757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0726 -0.0846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1076 -0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5613 -0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0354 -1.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2265 -1.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2265 -2.6366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9204 -3.0556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9204 -3.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6376 -2.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3547 -3.0650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0812 -2.6644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.7984 -3.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7984 -3.9265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4830 -4.3596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4830 -5.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1582 -5.6123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1582 -6.4366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4364 -6.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4364 -7.6613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7006 -8.0572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9928 -7.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2756 -8.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5725 -7.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8459 -8.0059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1381 -7.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4210 -7.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1381 -6.7579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8459 -8.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1147 -9.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2756 -8.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7006 -8.8908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.3665 -9.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3665 -10.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0791 -10.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0791 -11.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7730 -11.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7730 -12.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4575 -13.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2166 -12.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2166 -11.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4994 -11.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6447 -10.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9508 -9.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7332 -6.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8521 -6.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8521 -7.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1350 -8.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1350 -8.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8288 -9.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5600 -8.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5600 -8.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7425 -5.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2001 -3.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9079 -4.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5155 -2.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0812 -1.8308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8217 -1.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3781 -1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6376 -1.8169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9437 -1.3978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0726 0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8410 1.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3973 1.2008 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8886 -0.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8559 -2.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9469 -4.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9142 -5.0162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4474 -6.6508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7395 -6.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7395 -5.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0177 -6.6321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4474 -7.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1319 -7.9035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5616 -8.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8258 -9.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1179 -8.7231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8258 -9.9758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9912 -8.7744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 1 7 1 0 0 0 0 6 8 1 1 0 0 0 8 9 1 0 0 0 0 5 10 1 1 0 0 0 4 11 1 1 0 0 0 3 12 1 6 0 0 0 2 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 15 2 0 0 0 0 2 16 1 0 0 0 0 15 17 1 0 0 0 0 18 17 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 33 32 2 0 0 0 0 34 33 1 0 0 0 0 29 34 2 0 0 0 0 32 35 1 0 0 0 0 28 36 1 6 0 0 0 27 37 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 45 44 1 0 0 0 0 46 45 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 1 0 0 0 0 49 50 1 6 0 0 0 13 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 53 52 1 1 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 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 61 60 1 0 0 0 0 62 61 1 6 0 0 0 63 62 1 0 0 0 0 64 63 1 0 0 0 0 65 64 1 0 0 0 0 66 65 1 0 0 0 0 67 66 1 0 0 0 0 68 67 1 0 0 0 0 18 68 1 0 0 0 0 67 69 2 0 0 0 0 66 70 1 1 0 0 0 70 71 1 0 0 0 0 64 72 2 0 0 0 0 62 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 2 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 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 0 0 0 0 82 81 1 0 0 0 0 83 82 2 0 0 0 0 78 83 1 0 0 0 0 75 84 1 0 0 0 0 73 85 1 6 0 0 0 60 86 2 0 0 0 0 59 87 1 1 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 92 91 1 0 0 0 0 93 92 2 0 0 0 0 88 93 1 0 0 0 0 57 94 2 0 0 0 0 56 95 1 1 0 0 0 95 96 1 0 0 0 0 54 97 2 0 0 0 0 53 98 1 0 0 0 0 98 99 1 6 0 0 0 98100 1 0 0 0 0 51101 2 0 0 0 0 47102 2 0 0 0 0 43103 1 6 0 0 0 103104 2 0 0 0 0 103105 1 0 0 0 0 41106 2 0 0 0 0 40107 1 1 0 0 0 37108 2 0 0 0 0 25109 2 0 0 0 0 24110 1 0 0 0 0 110111 1 0 0 0 0 111112 2 0 0 0 0 111113 1 0 0 0 0 110114 1 1 0 0 0 22115 2 0 0 0 0 21116 1 1 0 0 0 116117 1 0 0 0 0 117118 2 0 0 0 0 117119 1 0 0 0 0 19120 2 0 0 0 0 M CHG 2 15 1 105 -1 M END > CHEBI:52550 > theopalauamide > 3 > C(3.1),C(3.7)-[3-(beta-D-galactopyranosyl)-1H-imidazolium-4,1-diyl]-1,12-anhydro[L-alanyl-L-allothreonyl-L-seryl-L-phenylalanyl-(3S,4S,5E,7E)-3-amino-4-hydroxy-6-methyl-8-phenylocta-5,7-dienoyl-L-seryl-D-alanyl-L-asparaginyl-(3R)-3-hydroxy-L-asparaginyl-(betaS)-4-bromo-beta-methyl-L-phenylalanyl-(2R)-2-hydroxy-beta-alanyl-(5S)-5-amino-5-carboxylatopentanoyl] > (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-44-(beta-D-galactopyranosyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44-tridecaaza-46-azoniatricyclo[21.18.6.1(43,46)]octatetraconta-43(48),45-diene-7-carboxylate > C76H99BrN16O27 > 1748.59400 > 1746.60489 > 0 > C[C@H](O)[C@@H]1NC(=O)[C@@H]2Cc3c[n+](C[C@@H](NC(=O)[C@H](CO)NC(=O)C[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC1=O)[C@@H](O)\C=C(C)\C=C\c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@@H]([C@@H](C)c1ccc(Br)cc1)C(=O)NC[C@@H](O)C(=O)N[C@@H](CCCC(=O)N2)C([O-])=O)cn3[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O > InChI=1S/C76H99BrN16O27/c1-35(17-18-38-11-6-4-7-12-38)23-51(98)44-27-56(102)82-49(31-94)69(112)87-48-30-92-29-42(93(34-92)75-63(106)62(105)60(103)53(33-96)120-75)25-46(66(109)90-58(37(3)97)73(116)88-50(32-95)70(113)85-45(65(108)84-44)24-39-13-8-5-9-14-39)81-55(101)16-10-15-43(76(118)119)83-71(114)52(99)28-80-72(115)57(36(2)40-19-21-41(77)22-20-40)89-74(117)59(61(104)64(79)107)91-67(110)47(26-54(78)100)86-68(48)111/h4-9,11-14,17-23,29,34,36-37,43-53,57-63,75,94-99,103-106H,10,15-16,24-28,30-33H2,1-3H3,(H16-,78,79,80,81,82,83,84,85,86,87,88,89,90,91,100,101,102,107,108,109,110,111,112,113,114,115,116,117,118,119)/b18-17+,35-23+/t36-,37-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1 > WYWWBYFHNAICRK-OYJWPUFYSA-N > 7955798 $$$$