Mrv1652306202101283D 133141 0 0 0 0 999 V2000 6.0783 3.4538 -12.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 2.9368 -11.5795 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6141 3.7772 -11.8910 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3227 2.9650 -11.7641 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4744 1.8240 -10.7568 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5146 0.9141 -11.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5873 1.4663 -11.8870 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7470 2.3756 -9.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 1.3248 -8.5304 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0298 1.8193 -7.1532 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9721 0.7834 -6.7883 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0999 1.0094 -5.5502 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9668 1.1330 -4.2879 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1945 0.9803 -3.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 0.5077 -2.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 0.4224 -1.5885 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3583 -0.9641 -1.3296 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1704 -0.9548 -0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 -1.1208 1.0620 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9006 -2.4417 1.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 -2.6215 2.3186 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4715 -4.0143 2.2224 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2932 -4.1066 1.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -2.4804 3.5977 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0400 -2.5847 4.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 -2.7753 5.9805 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0177 -1.5118 6.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 -0.6810 6.8655 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4498 0.6309 7.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -1.3545 7.8755 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1901 -0.5054 8.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -0.6196 9.3635 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4740 0.5437 10.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 0.4701 11.4859 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7954 -0.0473 12.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -0.3630 11.6617 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9932 0.0915 12.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 -0.2462 10.3948 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2898 -0.9875 10.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 -0.7701 9.1750 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6108 -2.1654 8.9529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -2.7112 7.3063 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2464 -3.4635 8.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 -3.5614 6.8974 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3748 -4.0047 8.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 -1.1420 3.5805 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7648 -1.1709 4.5757 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 -0.8683 2.2255 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8501 0.4965 2.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2685 -1.3661 -2.4910 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5243 -1.3376 -3.8249 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8558 0.0285 -4.1573 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9524 1.0780 -4.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -0.1761 -5.3994 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6401 -0.5155 -6.7228 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7162 -0.6122 -7.9501 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1609 0.6403 -8.0972 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7372 1.8681 -8.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 0.4871 -9.1237 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1614 1.0460 -10.5416 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8747 -0.0417 -11.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9395 3.3707 -13.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2656 4.5059 -12.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9731 2.8833 -12.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0672 3.0274 -10.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6616 4.2019 -12.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 4.6320 -11.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0739 2.5523 -12.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 3.6434 -11.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 0.8594 -11.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 1.3277 -12.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 0.7083 -8.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8664 1.8191 -6.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6321 2.8387 -7.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 -0.1626 -6.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 1.9477 -5.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 2.1138 -4.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 0.3793 -4.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7193 1.2895 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 0.6744 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 1.1846 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 -1.7124 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 -0.3835 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 -1.8828 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 -4.2161 3.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 -4.7965 2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 -3.8125 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 -3.3099 3.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 -3.3577 5.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 -0.4414 5.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 0.4580 8.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 1.0836 6.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6541 1.3499 7.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -1.5010 8.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -1.4985 9.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1278 1.5038 11.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 -1.0712 12.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 -0.0313 13.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 0.5669 12.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9903 -1.4205 11.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 -0.0326 13.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 0.8041 10.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6416 -0.7097 11.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -0.2419 8.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 -2.2461 9.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 -2.5573 6.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -3.0769 8.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 -4.4652 6.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 -4.3008 8.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0613 -0.3097 3.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 -1.0150 5.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2851 -1.5004 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3063 0.5805 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 -0.7139 -2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 -2.3744 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 -2.1255 -3.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2303 -1.6187 -4.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6499 0.7257 -5.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 2.0255 -4.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5614 1.3088 -3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2796 -1.0618 -5.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4135 0.2286 -6.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 -1.4740 -6.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 -1.5054 -7.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 -0.7663 -8.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 2.1113 -7.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1539 2.7724 -8.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 1.6809 -9.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 -0.5622 -9.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 1.7619 -10.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -0.5264 -11.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 0.3806 -12.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 -0.8185 -11.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 24 25 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 40 41 1 0 0 0 0 22 23 1 0 0 0 0 26 44 1 0 0 0 0 44 42 1 0 0 0 0 42 30 1 0 0 0 0 30 28 1 0 0 0 0 28 27 1 0 0 0 0 27 26 1 0 0 0 0 5 4 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 7 1 0 0 0 0 7 6 1 0 0 0 0 5 6 1 6 0 0 0 30 31 1 0 0 0 0 42 43 1 0 0 0 0 44 45 1 0 0 0 0 60 59 1 0 0 0 0 59 9 1 0 0 0 0 9 8 1 0 0 0 0 5 60 1 0 0 0 0 57 11 1 0 0 0 0 26 25 1 0 0 0 0 32 31 1 0 0 0 0 9 10 1 0 0 0 0 59 57 1 0 0 0 0 11 10 1 0 0 0 0 50 17 1 0 0 0 0 32 40 1 0 0 0 0 40 38 1 0 0 0 0 38 36 1 0 0 0 0 50 51 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 52 51 1 0 0 0 0 52 15 1 0 0 0 0 36 34 1 0 0 0 0 34 33 1 0 0 0 0 33 32 1 0 0 0 0 36 37 1 0 0 0 0 52 54 1 0 0 0 0 15 14 2 0 0 0 0 14 13 1 0 0 0 0 12 13 1 0 0 0 0 54 12 1 0 0 0 0 38 39 1 0 0 0 0 19 48 1 0 0 0 0 48 46 1 0 0 0 0 46 24 1 0 0 0 0 54 55 1 0 0 0 0 12 11 1 0 0 0 0 57 56 1 0 0 0 0 56 55 1 0 0 0 0 24 21 1 0 0 0 0 52 53 1 6 0 0 0 17 18 1 0 0 0 0 21 20 1 0 0 0 0 57 58 1 6 0 0 0 20 19 1 0 0 0 0 2 1 1 0 0 0 0 60 61 1 0 0 0 0 34 35 1 0 0 0 0 28 29 1 0 0 0 0 19 18 1 0 0 0 0 21 22 1 0 0 0 0 5 8 1 0 0 0 0 32 95 1 1 0 0 0 36100 1 1 0 0 0 37101 1 0 0 0 0 38102 1 6 0 0 0 39103 1 0 0 0 0 40104 1 6 0 0 0 41105 1 0 0 0 0 35 97 1 0 0 0 0 35 98 1 0 0 0 0 35 99 1 0 0 0 0 34 96 1 1 0 0 0 26 89 1 6 0 0 0 30 94 1 1 0 0 0 42106 1 6 0 0 0 43107 1 0 0 0 0 44108 1 6 0 0 0 45109 1 0 0 0 0 29 91 1 0 0 0 0 29 92 1 0 0 0 0 29 93 1 0 0 0 0 28 90 1 6 0 0 0 19 83 1 6 0 0 0 24 88 1 1 0 0 0 46110 1 1 0 0 0 47111 1 0 0 0 0 48112 1 6 0 0 0 49113 1 0 0 0 0 22 85 1 0 0 0 0 22 86 1 0 0 0 0 21 84 1 1 0 0 0 23 87 1 0 0 0 0 2 65 1 1 0 0 0 3 66 1 0 0 0 0 3 67 1 0 0 0 0 4 68 1 0 0 0 0 4 69 1 0 0 0 0 7 70 1 0 0 0 0 7 71 1 0 0 0 0 60130 1 1 0 0 0 59129 1 6 0 0 0 9 72 1 1 0 0 0 11 75 1 1 0 0 0 10 73 1 0 0 0 0 10 74 1 0 0 0 0 50114 1 0 0 0 0 50115 1 0 0 0 0 17 82 1 1 0 0 0 16 80 1 0 0 0 0 16 81 1 0 0 0 0 51116 1 0 0 0 0 51117 1 0 0 0 0 14 79 1 0 0 0 0 13 77 1 0 0 0 0 13 78 1 0 0 0 0 54121 1 1 0 0 0 12 76 1 6 0 0 0 56124 1 0 0 0 0 56125 1 0 0 0 0 55122 1 0 0 0 0 55123 1 0 0 0 0 53118 1 0 0 0 0 53119 1 0 0 0 0 53120 1 0 0 0 0 58126 1 0 0 0 0 58127 1 0 0 0 0 58128 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 61131 1 0 0 0 0 61132 1 0 0 0 0 61133 1 0 0 0 0 M END > NP0032760 > NP-MRD > [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] > InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-37(53)34(50)39(29(17-46)58-42)60-41-36(52)33(49)38(22(4)56-41)59-40-35(51)32(48)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20-,21-,22-,24-,25+,26-,27-,28-,29+,30-,31-,32+,33-,34+,35+,36+,37+,38-,39+,40-,41-,42+,43-,44-,45+/m0/s1 > CLBAIZZJADAEOT-XGPKAQNGSA-N > C45H72O16 > 869.055 > 868.482036238 > 16 > 133 > 96.96036785448845 > 0 > 8 > 0 > 0 > (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > 1.52 > 1.7086184503333346 > -3.71 > 1 > 9 > 0 > 12.236516899010592 > 11.780295266504 > -2.9813780588928225 > 235.67999999999998 > 214.4184000000001 > 7 > 0 > 1.69e-01 g/l > (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > 0 > NP0032760 > borassoside A $$$$