Mrv0541 02241203282D 144149 0 0 1 0 999 V2000 37.7571 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0425 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3281 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6135 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8991 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1845 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4701 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7556 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0411 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3266 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6121 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8977 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1831 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4687 -6.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7881 -7.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5072 -7.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2170 -7.3080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9360 -7.7126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6460 -7.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3651 -7.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0749 -7.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7939 -7.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5038 -7.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2228 -7.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9326 -7.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6518 -7.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3616 -7.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0806 -7.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7906 -7.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5097 -7.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2194 -7.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9385 -7.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9452 -8.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2078 -6.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6484 -7.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7817 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0672 -6.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3527 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6382 -6.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9237 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2092 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4947 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7802 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0658 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3513 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6368 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9223 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9223 -5.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -13.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9224 -13.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2079 -13.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9224 -12.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -11.9116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3513 -12.3241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0658 -11.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0658 -11.0866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3513 -10.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6369 -11.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9224 -10.6741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9224 -9.8491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1837 -9.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4451 -9.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7207 -9.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2079 -11.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2646 -10.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9852 -10.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5639 -9.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -10.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3513 -13.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5169 -8.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5150 -9.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2285 -10.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7996 -10.0548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0861 -9.6407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0880 -8.8157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3745 -8.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6591 -8.8124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6571 -9.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 -10.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3687 -10.8765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6533 -11.2874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6514 -12.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3890 -12.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0823 -11.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9698 -8.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4232 -8.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7677 -7.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7584 -7.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8034 -8.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3060 -4.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6045 -5.7560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0876 -6.3991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3862 -7.1681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2015 -7.2942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7183 -6.6511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4198 -5.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5336 -6.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5000 -8.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2261 -6.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8623 -4.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5840 -5.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8724 -6.2776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3473 -6.9138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6357 -7.6867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4493 -7.8235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9744 -7.1872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6861 -6.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7377 -8.5964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1105 -8.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7704 -5.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -8.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6639 -7.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -7.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 -7.1053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0929 -7.5204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0900 -8.3454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8029 -8.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5188 -8.3504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5217 -7.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8088 -7.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8117 -6.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5276 -5.8754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5306 -5.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7934 -4.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1057 -6.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0986 -5.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4015 -8.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6871 -7.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8321 -8.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 -8.8488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7151 -3.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1864 -4.0644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3736 -3.9232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8450 -4.5566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1291 -5.3311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9420 -5.4723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4706 -4.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6004 -5.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0321 -4.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0894 -3.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4309 -2.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8846 -6.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5448 -7.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6975 -6.8802 0.0000 O 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 2 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 18 33 1 1 0 0 0 17 34 1 6 0 0 0 35 32 1 0 0 0 0 36 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 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 34 1 0 0 0 0 47 48 2 0 0 0 0 14 36 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 53 52 1 1 0 0 0 53 54 1 0 0 0 0 53 58 1 0 0 0 0 54 55 1 0 0 0 0 54 69 1 6 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 65 1 1 0 0 0 56 68 1 6 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 64 1 6 0 0 0 60 61 1 0 0 0 0 60 63 1 1 0 0 0 61 62 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 74 73 1 1 0 0 0 74 75 1 0 0 0 0 74 79 1 0 0 0 0 75 76 1 0 0 0 0 75 89 1 6 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 85 1 1 0 0 0 77 88 1 6 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 84 1 6 0 0 0 81 82 1 0 0 0 0 81 68 1 1 0 0 0 82 83 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 91 90 1 1 0 0 0 90100 1 0 0 0 0 91 92 1 0 0 0 0 91 96 1 0 0 0 0 92 93 1 0 0 0 0 92 99 1 1 0 0 0 93 94 1 0 0 0 0 93 88 1 1 0 0 0 94 95 1 0 0 0 0 94 98 1 6 0 0 0 95 96 1 0 0 0 0 95 97 1 1 0 0 0 102101 1 1 0 0 0 101110 1 0 0 0 0 102103 1 0 0 0 0 102107 1 0 0 0 0 103104 1 0 0 0 0 103 97 1 6 0 0 0 104105 1 0 0 0 0 104109 1 1 0 0 0 105106 1 0 0 0 0 105108 1 6 0 0 0 106107 1 0 0 0 0 106 15 1 1 0 0 0 111112 1 0 0 0 0 112113 2 0 0 0 0 112114 1 0 0 0 0 115114 1 1 0 0 0 115116 1 0 0 0 0 115120 1 0 0 0 0 116117 1 0 0 0 0 116130 1 6 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 118127 1 1 0 0 0 118 63 1 6 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 121126 1 6 0 0 0 122123 1 0 0 0 0 122125 1 1 0 0 0 123124 1 0 0 0 0 127128 2 0 0 0 0 127129 1 0 0 0 0 132131 1 1 0 0 0 131141 1 0 0 0 0 132133 1 0 0 0 0 132137 1 0 0 0 0 133134 1 0 0 0 0 133140 1 1 0 0 0 134135 1 0 0 0 0 134139 1 1 0 0 0 135136 1 0 0 0 0 135138 1 6 0 0 0 136137 1 0 0 0 0 136 99 1 1 0 0 0 142138 1 0 0 0 0 143142 1 0 0 0 0 144142 2 0 0 0 0 M END > BMDB0012051 > bmdb > CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC > InChI=1S/C98H170N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(118)102-61(62(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-133-91-82(125)81(124)84(70(53-107)135-91)137-92-83(126)89(85(71(54-108)136-92)138-90-60(45-56(3)109)76(119)78(121)67(50-104)134-90)144-98(95(131)132)48-65(116)75(101-59(6)112)88(143-98)80(123)69(52-106)140-97(94(129)130)47-64(115)74(100-58(5)111)87(142-97)79(122)68(51-105)139-96(93(127)128)46-63(114)73(99-57(4)110)86(141-96)77(120)66(117)49-103/h21-22,41,43,60-71,73-92,103-108,113-117,119-126H,7-20,23-40,42,44-55H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,118)(H,127,128)(H,129,130)(H,131,132)/b22-21-,43-41+/t60-,61+,62-,63+,64+,65+,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-,77-,78+,79-,80-,81-,82-,83-,84-,85+,86?,87?,88?,89-,90+,91-,92+,96-,97-,98+/m1/s1 > SOOFOPKJHSXREC-LMFMSFKQSA-N > C98H170N4O42 > 2076.4 > 2075.128965584 > 42 > 225.45289528973026 > 0 > 26 > 0 > 0 > (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 1.83 > 3.158653713999998 > -4.47 > 1 > 6 > -3 > 2.7736371242830122 > 2.2577427197345887 > -3.9476121977780165 > 740.5000000000005 > 503.8860999999997 > 71 > 0 > 6.96e-02 g/l > (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-5-acetamido-4-hydroxyoxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R,4E)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0012051 > Ganglioside GT2 (d18:1/26:1(17Z)) $$$$