Mrv0541 02241203262D 142147 0 0 1 0 999 V2000 5.2743 -14.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 -14.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 -14.6634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 -13.4259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2743 -13.0134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9888 -13.4259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7032 -13.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7032 -12.1884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9888 -11.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2743 -12.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5598 -11.7759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5598 -10.9509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8212 -10.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 -10.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 -10.3057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 -12.1884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 -11.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6226 -11.1061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2013 -10.9149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5531 -11.9609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 -14.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1543 -9.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1524 -10.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8659 -11.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4370 -11.1565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7235 -10.7424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7254 -9.9174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0119 -9.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2965 -9.9141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2945 -10.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0081 -11.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0061 -11.9783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2908 -12.3891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2888 -13.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0264 -13.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7197 -12.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6072 -9.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0606 -10.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4052 -8.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3958 -8.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4408 -9.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9434 -6.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2419 -6.8577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7250 -7.5008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0236 -8.2698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8389 -8.3959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3557 -7.7528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0572 -6.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1710 -7.8789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1374 -9.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8636 -7.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4997 -5.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2214 -6.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5098 -7.3793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9847 -8.0155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2731 -8.7885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0867 -8.9252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6118 -8.2889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3234 -7.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4255 -8.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3751 -9.6981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7479 -9.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4078 -6.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2985 -9.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -8.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -8.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0173 -8.2071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 -8.6221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7274 -9.4471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4404 -9.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1563 -9.4521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1592 -8.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -8.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 -7.3872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1650 -6.9771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1680 -6.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 -5.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 -7.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 -6.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 -9.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3245 -8.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4695 -9.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 -9.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3525 -4.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8239 -5.1662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0110 -5.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4824 -5.6584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7666 -6.4329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5794 -6.5741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1080 -5.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2379 -7.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 -5.5173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7268 -4.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0683 -3.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5220 -7.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1822 -8.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3349 -7.9819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1448 -8.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8543 -8.4087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5736 -8.8126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2832 -8.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0026 -8.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7121 -8.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4315 -8.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1410 -8.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8603 -8.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5698 -8.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2892 -8.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9987 -8.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7181 -8.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4275 -8.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1469 -8.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8564 -8.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5757 -8.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5835 -9.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8445 -7.5837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2854 -8.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9914 -7.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2772 -7.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5625 -7.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8483 -7.5721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1336 -7.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4194 -7.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7046 -7.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9905 -7.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2757 -7.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5612 -7.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8470 -7.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1322 -7.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4181 -7.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7033 -7.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9892 -7.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2744 -7.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5602 -7.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8454 -7.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1312 -7.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4165 -7.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7023 -7.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9875 -7.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2734 -7.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5586 -7.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5580 -6.3456 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 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 68 67 1 1 0 0 0 68 69 1 0 0 0 0 68 73 1 0 0 0 0 69 70 1 0 0 0 0 69 83 1 6 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 80 1 1 0 0 0 71 15 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 79 1 6 0 0 0 75 76 1 0 0 0 0 75 78 1 1 0 0 0 76 77 1 0 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 85 84 1 1 0 0 0 84 94 1 0 0 0 0 85 86 1 0 0 0 0 85 90 1 0 0 0 0 86 87 1 0 0 0 0 86 93 1 1 0 0 0 87 88 1 0 0 0 0 87 92 1 1 0 0 0 88 89 1 0 0 0 0 88 91 1 6 0 0 0 89 90 1 0 0 0 0 89 51 1 1 0 0 0 95 91 1 0 0 0 0 96 95 1 0 0 0 0 97 95 2 0 0 0 0 98 60 1 0 0 0 0 99 98 1 0 0 0 0 100 99 1 0 0 0 0 101100 1 0 0 0 0 102101 2 0 0 0 0 103102 1 0 0 0 0 104103 1 0 0 0 0 105104 1 0 0 0 0 106105 1 0 0 0 0 107106 1 0 0 0 0 108107 1 0 0 0 0 109108 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 100115 1 1 0 0 0 99116 1 6 0 0 0 117114 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 2 0 0 0 0 127128 1 0 0 0 0 128129 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 140141 1 0 0 0 0 141116 1 0 0 0 0 141142 2 0 0 0 0 M END > BMDB0012048 > 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)CCCCCCCCCCCCC\C=C/CCCCCCCC > InChI=1S/C96H166N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(116)100-59(60(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-131-89-80(123)79(122)82(68(51-105)133-89)135-90-81(124)87(83(69(52-106)134-90)136-88-58(43-54(3)107)74(117)76(119)65(48-102)132-88)142-96(93(129)130)46-63(114)73(99-57(6)110)86(141-96)78(121)67(50-104)138-95(92(127)128)45-62(113)72(98-56(5)109)85(140-95)77(120)66(49-103)137-94(91(125)126)44-61(112)71(97-55(4)108)84(139-94)75(118)64(115)47-101/h21-22,39,41,58-69,71-90,101-106,111-115,117-124H,7-20,23-38,40,42-53H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,116)(H,125,126)(H,127,128)(H,129,130)/b22-21-,41-39+/t58-,59+,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,83+,84?,85?,86?,87-,88+,89-,90+,94-,95-,96+/m1/s1 > UOLRWXAEDHDFAY-XDKSZJFMSA-N > C96H166N4O42 > 2048.3468 > 2047.097665456 > 42 > 219.8400970329018 > 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)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 1.62 > 2.269516384 > -4.37 > 1 > 6 > -3 > 2.7736371242830122 > 2.2577427197345887 > -3.9476121977780165 > 740.5000000000005 > 494.68409999999983 > 69 > 0 > 8.80e-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)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0012048 > Ganglioside GT2 (d18:1/24:1(15Z)) $$$$