Mrv1652307042107213D 119121 0 0 0 0 999 V2000 13.7857 0.0111 3.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9068 1.1313 2.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9683 1.5091 2.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6698 0.9094 1.9133 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0044 0.3309 3.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2798 0.2232 0.6602 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9458 -0.2453 0.8733 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2177 1.0427 -0.5785 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5753 1.6432 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7209 0.2583 -1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5681 0.5422 -2.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1580 -0.3058 -3.4967 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3281 -1.6510 -3.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7910 -0.0770 -4.0130 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6876 -0.3333 -3.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 -1.3121 -3.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 -2.0979 -4.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7318 -1.6452 -2.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 -2.6468 -2.8649 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 -0.9576 -1.2858 C 0 0 2 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-12.8013 0.2654 -2.2570 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.6189 -0.7387 -3.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3988 1.6654 -2.3714 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.6681 1.6320 -1.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5027 2.6567 -1.6342 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.2468 3.1441 -0.5585 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2472 1.9532 -1.0919 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6904 2.9270 -0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8958 -0.6895 2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1103 -1.3585 2.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4229 -1.9527 3.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6428 -2.6028 3.6266 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5783 -1.9235 4.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9595 -2.5705 5.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3658 -1.2630 4.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0442 -0.6589 3.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8341 0.0168 3.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9377 0.0857 4.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2020 1.8666 2.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3931 2.8476 2.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1840 1.4563 3.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5687 0.3969 4.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8431 -0.4365 3.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1120 -0.7963 3.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2653 2.4224 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9938 1.9029 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3890 0.7117 4.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8980 0.6432 3.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8882 -0.7873 3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9111 -0.6670 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3756 0.5089 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5206 1.9144 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3592 1.0945 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7372 1.4910 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6140 2.7046 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3050 -0.5758 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9877 1.3744 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8742 -0.1841 -4.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3589 -2.1835 -3.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7266 1.0080 -4.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6034 -0.6201 -4.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5946 0.2629 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3372 -2.9562 -4.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8843 -1.4911 -5.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0757 -2.5600 -4.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 0.1448 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9525 -1.2602 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 -0.8743 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 -3.0936 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 0.5187 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 -1.6705 -3.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 0.0303 -3.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9466 -0.3226 -3.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 -2.1616 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 0.5603 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -2.2691 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 -1.3864 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 1.2948 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 2.2827 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1252 2.2945 1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8858 1.0814 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8092 0.3068 -2.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6350 -0.2885 -3.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6882 -1.7317 -2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2001 -0.9442 -4.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4572 2.0126 -3.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8599 2.2680 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2344 3.5119 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9720 2.7968 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6013 1.7314 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9778 2.8196 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7713 -1.3751 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9219 -3.0530 4.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9042 -3.6671 5.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0087 -2.3171 6.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3293 -2.2110 6.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7024 -1.2322 5.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9977 -0.2774 5.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6684 0.5890 3.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 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 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 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 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 37 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 2 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 57 34 1 0 0 0 0 47 39 1 0 0 0 0 56 49 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 3 65 1 0 0 0 0 4 66 1 6 0 0 0 5 67 1 0 0 0 0 5 68 1 0 0 0 0 5 69 1 0 0 0 0 6 70 1 6 0 0 0 7 71 1 0 0 0 0 8 72 1 1 0 0 0 9 73 1 0 0 0 0 9 74 1 0 0 0 0 9 75 1 0 0 0 0 10 76 1 0 0 0 0 11 77 1 0 0 0 0 12 78 1 6 0 0 0 13 79 1 0 0 0 0 14 80 1 0 0 0 0 14 81 1 0 0 0 0 15 82 1 0 0 0 0 17 83 1 0 0 0 0 17 84 1 0 0 0 0 17 85 1 0 0 0 0 20 86 1 0 0 0 0 20 87 1 0 0 0 0 21 88 1 1 0 0 0 22 89 1 0 0 0 0 23 90 1 6 0 0 0 24 91 1 0 0 0 0 24 92 1 0 0 0 0 24 93 1 0 0 0 0 25 94 1 0 0 0 0 26 95 1 0 0 0 0 27 96 1 0 0 0 0 28 97 1 0 0 0 0 29 98 1 0 0 0 0 30 99 1 0 0 0 0 33100 1 0 0 0 0 39101 1 1 0 0 0 41102 1 6 0 0 0 42103 1 0 0 0 0 42104 1 0 0 0 0 42105 1 0 0 0 0 43106 1 6 0 0 0 44107 1 0 0 0 0 45108 1 6 0 0 0 46109 1 0 0 0 0 47110 1 6 0 0 0 48111 1 0 0 0 0 50112 1 0 0 0 0 52113 1 0 0 0 0 54114 1 0 0 0 0 54115 1 0 0 0 0 54116 1 0 0 0 0 55117 1 0 0 0 0 58118 1 0 0 0 0 61119 1 0 0 0 0 M END > NP0016482 > NP-MRD > [H]OC(=O)C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])[C@@]([H])(O[H])C([H])([H])C(\[H])=C(\C(=O)C([H])([H])[C@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C(/[H])C(=O)N([H])C1=C(Cl)C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])=C2C([H])=C(O[H])C(=C([H])C2=C1O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] > InChI=1S/C45H58ClNO14/c1-22(33(50)21-34(51)23(2)14-16-29(48)17-15-24(3)38(53)26(5)18-27(6)44(58)59)12-10-8-9-11-13-35(52)47-37-36(46)43(31-20-32(49)25(4)19-30(31)40(37)55)61-45-42(57)41(56)39(54)28(7)60-45/h8-15,17-20,22,24,26,28-29,33,38-39,41-42,45,48-50,53-57H,16,21H2,1-7H3,(H,47,52)(H,58,59)/b9-8-,12-10+,13-11-,17-15+,23-14+,27-18+/t22-,24-,26-,28-,29-,33-,38-,39+,41+,42+,45-/m0/s1 > VQWNHRGKFQAPGU-SJEHKEGLSA-N > C45H58ClNO14 > 872.4 > 871.3545833 > 14 > 119 > 94.97609737382257 > 0 > 10 > 0 > 0 > (2E,5S,6S,7E,9S,11E,15S,16S,17E,19Z,21Z)-22-[(3-chloro-1,6-dihydroxy-7-methyl-4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}naphthalen-2-yl)carbamoyl]-5,9,15-trihydroxy-2,4,6,12,16-pentamethyl-13-oxodocosa-2,7,11,17,19,21-hexaenoic acid > 4.45 > 5.22387886633333 > -5.30 > 1 > 3 > -1 > 8.284936350085692 > 4.6121133696480525 > -2.925286174138881 > 263.77 > 236.1735000000001 > 19 > 0 > 4.35e-03 g/l > (2E,5S,6S,7E,9S,11E,15S,16S,17E,19Z,21Z)-22-[(3-chloro-1,6-dihydroxy-7-methyl-4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}naphthalen-2-yl)carbamoyl]-5,9,15-trihydroxy-2,4,6,12,16-pentamethyl-13-oxodocosa-2,7,11,17,19,21-hexaenoic acid > 0 > NP0016482 > Naphthomycinoside $$$$