Mrv0541 02241202502D 141147 0 0 1 0 999 V2000 6.8051 -15.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0906 -15.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3761 -15.5382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0906 -14.3007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8051 -13.8882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5195 -14.3007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2340 -13.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2340 -13.0632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5195 -12.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8051 -13.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0906 -12.6507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0906 -11.8257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3519 -11.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -11.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8293 -11.3992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3761 -13.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4328 -12.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1534 -11.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7320 -11.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0839 -12.8358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5195 -15.1257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6851 -10.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6832 -11.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 -12.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9678 -12.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2543 -11.6173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2562 -10.7923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5426 -10.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8272 -10.7890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8253 -11.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5389 -12.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 -12.8531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8215 -13.2640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8196 -14.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5572 -14.5450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2505 -13.2672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1380 -10.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5914 -10.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9359 -9.5788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9266 -9.8428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9716 -10.3814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4742 -6.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7727 -7.7325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2558 -8.3756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5544 -9.1447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3697 -9.2707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8865 -8.6276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5880 -7.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7018 -8.7537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6682 -10.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3943 -8.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0305 -6.3404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7522 -7.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0406 -8.2542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5155 -8.8903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8039 -9.6633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6175 -9.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1426 -9.1637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8543 -8.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9563 -9.3005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9059 -10.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2787 -10.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9386 -7.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6286 -5.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1589 -6.0534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3367 -5.9857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8670 -6.6639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2195 -7.4099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0418 -7.4775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5114 -6.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7490 -8.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 -6.5964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9841 -5.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2760 -4.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9283 -7.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4446 -8.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5914 -7.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 -3.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8039 -4.4269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9815 -4.3614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5135 -5.0408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8679 -5.7858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6904 -5.8514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1583 -5.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3999 -6.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6713 -5.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6271 -3.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9175 -3.0025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 -7.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -7.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -7.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -6.5197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 -6.1072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0373 -6.5197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7518 -6.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7518 -5.2822 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0373 -4.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 -5.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -4.8697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6084 -4.0447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8697 -3.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 -4.0447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 -3.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -5.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0699 -4.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4586 -3.8023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7607 -4.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 -7.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6760 -9.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3852 -9.2824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1048 -9.6858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8140 -9.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5337 -9.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2429 -9.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9625 -9.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6717 -9.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3913 -9.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1005 -9.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8202 -9.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5293 -9.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2490 -9.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9582 -9.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6779 -9.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3870 -9.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1066 -9.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1152 -10.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3747 -8.4574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8159 -9.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9484 -8.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2333 -8.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5194 -8.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8043 -8.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0905 -8.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3754 -8.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6616 -8.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9465 -8.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2326 -8.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5176 -8.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8036 -8.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0885 -8.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0874 -7.2188 0.0000 O 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 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 1 0 0 0 8 20 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 6 0 0 0 12 13 1 0 0 0 0 12 15 1 1 0 0 0 13 14 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 37 1 1 0 0 0 29 40 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 6 0 0 0 33 34 1 0 0 0 0 33 20 1 1 0 0 0 34 35 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 43 42 1 1 0 0 0 42 52 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 44 51 1 1 0 0 0 45 46 1 0 0 0 0 45 40 1 1 0 0 0 46 47 1 0 0 0 0 46 50 1 6 0 0 0 47 48 1 0 0 0 0 47 49 1 1 0 0 0 54 53 1 1 0 0 0 53 63 1 0 0 0 0 54 55 1 0 0 0 0 54 59 1 0 0 0 0 55 56 1 0 0 0 0 55 49 1 6 0 0 0 56 57 1 0 0 0 0 56 62 1 1 0 0 0 57 58 1 0 0 0 0 57 61 1 6 0 0 0 58 59 1 0 0 0 0 58 60 1 1 0 0 0 65 64 1 1 0 0 0 64 74 1 0 0 0 0 65 66 1 0 0 0 0 65 70 1 0 0 0 0 66 67 1 0 0 0 0 66 73 1 1 0 0 0 67 68 1 0 0 0 0 67 72 1 1 0 0 0 68 69 1 0 0 0 0 68 71 1 6 0 0 0 69 70 1 0 0 0 0 69 51 1 1 0 0 0 75 71 1 0 0 0 0 76 75 1 0 0 0 0 77 75 2 0 0 0 0 79 78 1 1 0 0 0 78 88 1 0 0 0 0 79 80 1 0 0 0 0 79 84 1 0 0 0 0 80 81 1 0 0 0 0 80 87 1 1 0 0 0 81 82 1 0 0 0 0 81 86 1 1 0 0 0 82 83 1 0 0 0 0 82 85 1 6 0 0 0 83 84 1 0 0 0 0 83 72 1 1 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 90 92 1 0 0 0 0 93 92 1 1 0 0 0 93 94 1 0 0 0 0 93 98 1 0 0 0 0 94 95 1 0 0 0 0 94108 1 6 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 96105 1 1 0 0 0 96 86 1 6 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 99104 1 6 0 0 0 100101 1 0 0 0 0 100103 1 1 0 0 0 101102 1 0 0 0 0 105106 2 0 0 0 0 105107 1 0 0 0 0 109 60 1 0 0 0 0 110109 1 0 0 0 0 111110 1 0 0 0 0 112111 1 0 0 0 0 113112 1 0 0 0 0 114113 1 0 0 0 0 115114 1 0 0 0 0 116115 1 0 0 0 0 117116 1 0 0 0 0 118117 1 0 0 0 0 119118 1 0 0 0 0 120119 1 0 0 0 0 121120 1 0 0 0 0 122121 1 0 0 0 0 123122 1 0 0 0 0 124123 1 0 0 0 0 125124 1 0 0 0 0 111126 1 1 0 0 0 110127 1 6 0 0 0 128125 1 0 0 0 0 129130 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 135136 1 0 0 0 0 136137 1 0 0 0 0 137138 1 0 0 0 0 138139 1 0 0 0 0 139140 1 0 0 0 0 140127 1 0 0 0 0 140141 2 0 0 0 0 M END > BMDB0011962 > bmdb > CCCCCCCCCCCCCCC[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]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)C(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[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](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC > InChI=1S/C90H156N4O47/c1-7-9-11-13-15-17-18-19-20-22-23-25-27-29-49(106)48(94-60(112)30-28-26-24-21-16-14-12-10-8-2)42-128-82-70(119)69(118)74(58(40-100)131-82)134-84-72(121)80(141-90(87(126)127)34-52(109)63(93-46(6)105)78(139-90)68(117)57(39-99)136-88(85(122)123)32-50(107)61(91-44(4)103)76(137-88)64(113)53(110)35-95)75(59(41-101)132-84)135-81-47(31-43(3)102)73(66(115)55(37-97)129-81)133-83-71(120)79(67(116)56(38-98)130-83)140-89(86(124)125)33-51(108)62(92-45(5)104)77(138-89)65(114)54(111)36-96/h47-59,61-84,95-101,106-111,113-121H,7-42H2,1-6H3,(H,91,103)(H,92,104)(H,93,105)(H,94,112)(H,122,123)(H,124,125)(H,126,127)/t47-,48+,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65-,66+,67+,68-,69-,70-,71-,72-,73-,74-,75+,76?,77?,78?,79+,80-,81+,82-,83+,84+,88-,89+,90+/m1/s1 > KVAWQOQNWXVEJE-RWNAXQEVSA-N > C90H156N4O47 > 2046.2002 > 2044.993988246 > 47 > 214.51750682749508 > 0 > 29 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(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}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0.03 > -4.268207388333332 > -2.73 > 1 > 7 > -3 > 2.818398623336933 > 2.31429534512401 > -3.9476120508047368 > 819.6500000000005 > 469.8061999999998 > 62 > 0 > 3.80e+00 g/l > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(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}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0011962 > Ganglioside GT1b (d18:0/12:0) $$$$