Mrv1652307042107013D 121124 0 0 0 0 999 V2000 1.8755 3.5266 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 3.4741 0.6658 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5379 4.3615 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 2.0672 0.1606 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3770 1.1452 1.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 -0.2481 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 -0.9714 1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8541 -0.9760 1.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0359 -0.2471 1.4356 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -0.5698 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -1.4715 -0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4901 0.0766 1.0996 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7082 -0.3397 0.4317 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2207 0.7548 -0.4608 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4596 0.3622 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6800 0.6779 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8497 0.3118 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8808 -0.3763 -2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6576 -0.7002 -2.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4797 -0.3234 -2.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6731 -0.8586 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3826 -0.8585 2.6211 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8934 -1.3475 0.9941 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 -2.1892 2.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5863 -3.4588 1.2040 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8022 -4.5100 1.9208 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6438 -4.5709 1.4692 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7583 -4.5165 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 -3.6365 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -3.1584 -1.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 -3.1772 -0.3403 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6314 -4.4274 0.2138 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0652 -4.1236 0.6400 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6267 -5.4088 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2460 -6.2736 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7721 -7.4869 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6857 -7.8610 2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2207 -9.0905 2.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0696 -7.0037 2.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5480 -5.7922 2.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6747 -2.6710 -1.4762 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 -1.4197 -1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4918 -1.3459 -1.8364 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5301 -0.1064 -1.8840 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2250 0.6046 -3.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6128 0.6931 -0.6722 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 0.2511 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 1.8239 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 2.0850 0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2288 2.6820 -1.3977 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5312 4.1176 -0.9291 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9998 5.1644 -1.8370 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3790 6.4810 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 7.1718 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 8.3889 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 8.9729 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 10.2129 0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 8.3033 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 7.0883 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 2.5682 -1.7104 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2281 1.8937 -1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 0.9560 -1.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 3.3695 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 2.6653 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 4.4959 2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 3.7944 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 5.4353 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 4.2569 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 4.1032 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 1.7679 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 1.6231 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0359 -1.4096 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 0.5054 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5566 0.8454 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4273 -1.1824 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4664 1.0490 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3806 1.6889 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6896 1.2207 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8116 0.5728 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7957 -0.6713 -2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6453 -1.2332 -3.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5287 -0.5705 -2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6143 -1.6170 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 -2.2797 2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 -2.0321 2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -3.8581 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 -3.2287 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7481 -4.1876 3.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 -5.4655 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -3.6823 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 -5.4930 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 -5.2328 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 -2.4804 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7141 -5.1770 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 -4.7502 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0727 -3.3989 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6911 -3.7970 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3443 -6.0319 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2533 -8.1541 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1723 -9.1430 2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0031 -7.2937 3.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0681 -5.1387 3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8279 -3.4154 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 -0.1637 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9052 1.4053 -2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 0.8967 -3.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 -0.1221 -3.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3044 0.5377 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6312 0.5816 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 -0.8564 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 2.5938 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 4.2983 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 4.2389 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 5.1405 -2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 5.1486 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 6.6955 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 8.8804 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 11.0736 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8955 8.7762 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 6.5714 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 3.1343 -2.6015 H 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 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 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 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 13 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 8 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 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 31 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 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 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 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 50 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 4 1 0 0 0 0 20 15 1 0 0 0 0 40 34 1 0 0 0 0 59 53 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 1 65 1 0 0 0 0 2 66 1 1 0 0 0 3 67 1 0 0 0 0 3 68 1 0 0 0 0 3 69 1 0 0 0 0 4 70 1 6 0 0 0 5 71 1 0 0 0 0 8 72 1 6 0 0 0 9 73 1 0 0 0 0 12 74 1 0 0 0 0 13 75 1 6 0 0 0 14 76 1 0 0 0 0 14 77 1 0 0 0 0 16 78 1 0 0 0 0 17 79 1 0 0 0 0 18 80 1 0 0 0 0 19 81 1 0 0 0 0 20 82 1 0 0 0 0 23 83 1 0 0 0 0 24 84 1 0 0 0 0 24 85 1 0 0 0 0 25 86 1 0 0 0 0 25 87 1 0 0 0 0 26 88 1 0 0 0 0 26 89 1 0 0 0 0 27 90 1 0 0 0 0 27 91 1 0 0 0 0 28 92 1 0 0 0 0 31 93 1 1 0 0 0 32 94 1 0 0 0 0 32 95 1 0 0 0 0 33 96 1 0 0 0 0 33 97 1 0 0 0 0 35 98 1 0 0 0 0 36 99 1 0 0 0 0 38100 1 0 0 0 0 39101 1 0 0 0 0 40102 1 0 0 0 0 41103 1 0 0 0 0 44104 1 6 0 0 0 45105 1 0 0 0 0 45106 1 0 0 0 0 45107 1 0 0 0 0 47108 1 0 0 0 0 47109 1 0 0 0 0 47110 1 0 0 0 0 50111 1 6 0 0 0 51112 1 0 0 0 0 51113 1 0 0 0 0 52114 1 0 0 0 0 52115 1 0 0 0 0 54116 1 0 0 0 0 55117 1 0 0 0 0 57118 1 0 0 0 0 58119 1 0 0 0 0 59120 1 0 0 0 0 60121 1 0 0 0 0 M END > NP0014325 > NP-MRD > [H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] > InChI=1S/C45H59N7O10/c1-27(2)38-42(58)48-36(24-18-30-15-21-33(54)22-16-30)43(59)52(4)28(3)39(55)47-35(23-17-29-13-19-32(53)20-14-29)40(56)46-25-9-8-12-34(41(57)51-38)49-45(62)50-37(44(60)61)26-31-10-6-5-7-11-31/h5-7,10-11,13-16,19-22,27-28,34-38,53-54H,8-9,12,17-18,23-26H2,1-4H3,(H,46,56)(H,47,55)(H,48,58)(H,51,57)(H,60,61)(H2,49,50,62)/t28-,34+,35+,36-,37+,38-/m1/s1 > PQJHPAGXPOIKTA-UHFFFAOYSA-N > C45H59N7O10 > 858.006 > 857.432341128 > 10 > 121 > 93.00242801536133 > 0 > 9 > 0 > 0 > (2S)-2-({[(3S,6R,9R,12R,15S)-3,9-bis[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid > 2.10 > 3.3033860873333327 > -5.00 > 1 > 4 > -1 > 9.203596182375824 > 3.817433505074594 > -5.958289002363689 > 255.6 > 228.308 > 12 > 0 > 8.54e-03 g/l > (2S)-2-({[(3S,6R,9R,12R,15S)-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid > 0 > NP0014325 > Anabaenopeptin 857 $$$$