HMDB0037909 RDKit 3D 28-Glucosylsiaresinolate 3-arabinoside 120126 0 0 0 0 0 0 0 0999 V2000 -4.9118 -3.3829 3.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1317 -3.0434 2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 -4.4208 1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1577 -2.4942 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4884 -2.0211 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6484 -0.8274 0.2468 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7602 0.1829 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7933 0.6775 1.7002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6878 0.5483 -0.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7221 1.4816 -0.1074 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9706 0.9238 -0.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7466 1.2446 -1.2402 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3777 0.4845 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5060 -0.8887 -2.3252 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9049 2.7035 -1.5173 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1337 3.2046 -1.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8380 3.5133 -0.8291 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7294 4.7605 -1.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5470 2.7397 -0.9137 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5624 3.5573 -0.3089 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 -0.2050 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 -0.7671 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 -1.1765 -0.1548 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7448 -2.7094 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 -0.6588 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 0.1685 1.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 0.6669 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 0.5038 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7027 0.7839 0.0770 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0555 1.2238 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 1.9893 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 2.2775 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 1.0649 0.7538 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1133 1.0559 -0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4414 1.3476 -0.4473 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6260 2.7115 -0.9158 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9670 2.8817 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9063 2.0121 -0.4504 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2015 2.2997 -0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6913 0.5240 -0.7594 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5398 0.0567 -1.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2617 0.4748 -1.3225 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8022 -0.7819 -1.5326 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 -0.1933 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6312 -1.3877 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 -0.2685 2.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -0.3792 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1136 -1.6198 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 -1.9611 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7395 -0.7703 -0.3684 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9230 -0.7851 -1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 -1.0009 1.4393 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9625 -2.1444 2.3296 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7966 -2.9062 2.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8108 -3.9365 2.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2106 -2.4718 3.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 -4.0883 3.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 -4.5085 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 -4.4883 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 -5.2434 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8879 -3.2978 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7037 -1.6697 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 -2.8188 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2613 -1.6318 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5720 1.8020 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7875 0.8704 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4201 0.7752 -2.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1674 0.7725 -3.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0670 -1.1727 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7665 2.8787 -2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0525 3.2539 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0934 3.5882 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6334 5.1537 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1886 2.5666 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9609 4.0901 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6035 -0.2660 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8684 0.9114 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8144 -1.5943 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 0.0349 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1521 -3.2343 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 -3.0124 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 -3.1010 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 0.5265 2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 0.2421 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 1.7869 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 1.3212 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 2.0493 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 0.4653 -1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 1.8373 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 1.9282 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 2.8509 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 2.8132 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 2.9953 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3163 1.2651 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8682 1.4038 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2195 3.9357 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1902 2.7873 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9219 2.2058 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2768 1.8283 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7047 -0.0842 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1100 -0.7036 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3157 0.9493 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2084 -1.4880 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6903 -1.1281 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4285 -2.2565 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5294 -1.6429 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9053 -0.4576 2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1167 -0.9601 3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 0.7570 2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8461 -0.5921 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 -2.4589 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 -1.7026 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 -2.8246 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -2.2800 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -1.4627 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 -1.2969 -2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 0.1752 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 -0.1054 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1726 -1.8191 3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 -2.2927 3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 6 21 1 0 21 22 1 0 22 23 1 0 23 24 1 1 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 6 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 33 44 1 0 44 45 1 0 44 46 1 0 44 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 6 25 52 1 0 52 53 1 0 53 54 1 0 53 2 1 0 52 6 1 0 19 10 1 0 50 23 1 0 50 28 1 0 47 29 1 0 42 35 1 0 1 55 1 0 1 56 1 0 1 57 1 0 3 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 10 65 1 1 12 66 1 1 13 67 1 0 13 68 1 0 14 69 1 0 15 70 1 6 16 71 1 0 17 72 1 1 18 73 1 0 19 74 1 6 20 75 1 0 21 76 1 0 21 77 1 0 22 78 1 0 22 79 1 0 24 80 1 0 24 81 1 0 24 82 1 0 26 83 1 0 27 84 1 0 27 85 1 0 28 86 1 0 30 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 1 35 95 1 1 37 96 1 0 37 97 1 0 38 98 1 1 39 99 1 0 40100 1 1 41101 1 0 42102 1 6 43103 1 0 45104 1 0 45105 1 0 45106 1 0 46107 1 0 46108 1 0 46109 1 0 47110 1 0 48111 1 0 48112 1 0 49113 1 0 49114 1 0 51115 1 0 51116 1 0 51117 1 0 52118 1 1 53119 1 1 54120 1 0 M END