Mrv1572004261621072D 151155 0 0 1 0 999 V2000 -12.1460 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3574 25.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7359 25.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2645 24.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8571 23.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5790 23.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1716 24.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8271 25.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2662 25.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 18.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 20.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 19.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4520 25.0722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3268 24.0947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8611 23.1762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 18.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8894 23.6650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 21.8625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 20.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9217 24.4402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5143 23.9515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2894 18.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6736 23.0330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4197 23.0330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 20.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 20.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 21.8625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 21.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 20.6250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2039 23.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2322 23.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 21.4500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 19.3875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 20.6250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 21.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2611 24.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3874 22.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5466 24.1537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5749 22.6875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1093 24.5835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9840 24.5835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 20.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 24.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6413 25.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 23.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 19.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0146 25.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0787 25.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1699 25.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6090 24.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3308 22.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 19.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9558 22.2577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 22.2577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 19.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 22.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9756 24.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2611 25.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9177 23.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6696 21.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 21.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 20.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 21.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0769 23.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0163 23.5217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7625 22.5442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 21.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6396 25.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7965 24.7267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3914 23.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7019 23.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 22.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7342 24.2969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0446 23.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1433 22.4010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6072 22.8897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 21.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 21.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 21.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 21.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1550 22.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6488 22.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 22.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7137 22.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 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 19 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 42 40 1 0 0 0 0 43 41 1 0 0 0 0 53 3 1 0 0 0 0 53 44 1 0 0 0 0 54 4 1 4 0 0 0 55 5 1 4 0 0 0 56 44 1 6 0 0 0 57 52 1 0 0 0 0 58 42 1 0 0 0 0 58 57 1 0 0 0 0 59 45 1 0 0 0 0 60 46 1 0 0 0 0 61 47 1 0 0 0 0 62 48 1 1 0 0 0 63 49 1 0 0 0 0 64 50 1 6 0 0 0 65 51 1 1 0 0 0 66 43 1 0 0 0 0 67 59 1 0 0 0 0 68 60 1 0 0 0 0 69 56 1 0 0 0 0 70 61 1 0 0 0 0 71 62 1 0 0 0 0 71 69 1 0 0 0 0 72 63 1 0 0 0 0 74 73 1 0 0 0 0 76 64 1 0 0 0 0 76 73 1 0 0 0 0 77 65 1 0 0 0 0 78 67 1 0 0 0 0 78 70 1 0 0 0 0 79 68 1 0 0 0 0 79 72 1 0 0 0 0 80 75 1 0 0 0 0 80 77 1 0 0 0 0 81 56 1 0 0 0 0 82 74 1 0 0 0 0 83 75 1 0 0 0 0 86 45 1 0 0 0 0 86 84 1 6 0 0 0 87 46 1 0 0 0 0 87 85 1 6 0 0 0 88 54 2 0 0 0 0 67 88 1 1 0 0 0 89 55 2 0 0 0 0 68 89 1 1 0 0 0 57 90 1 6 0 0 0 90 66 2 0 0 0 0 91 47 1 0 0 0 0 92 48 1 0 0 0 0 93 49 1 0 0 0 0 94 50 1 0 0 0 0 95 51 1 0 0 0 0 96 53 2 0 0 0 0 97 54 1 0 0 0 0 98 55 1 0 0 0 0 58 99 1 1 0 0 0 59100 1 1 0 0 0 60101 1 1 0 0 0 61102 1 1 0 0 0 66103 1 4 0 0 0 69104 1 1 0 0 0 70105 1 6 0 0 0 71106 1 6 0 0 0 72107 1 6 0 0 0 73108 1 6 0 0 0 74109 1 1 0 0 0 75110 1 1 0 0 0 111 84 2 0 0 0 0 112 84 1 0 0 0 0 113 85 2 0 0 0 0 114 85 1 0 0 0 0 115 52 1 0 0 0 0 82115 1 6 0 0 0 116 62 1 0 0 0 0 116 81 1 0 0 0 0 117 64 1 0 0 0 0 117 82 1 0 0 0 0 118 65 1 0 0 0 0 118 83 1 0 0 0 0 76119 1 6 0 0 0 83119 1 1 0 0 0 77120 1 1 0 0 0 81120 1 1 0 0 0 63121 1 1 0 0 0 86121 1 1 0 0 0 122 78 1 0 0 0 0 122 86 1 0 0 0 0 123 79 1 0 0 0 0 123 87 1 0 0 0 0 80124 1 1 0 0 0 87124 1 1 0 0 0 56125 1 1 0 0 0 57126 1 6 0 0 0 58127 1 6 0 0 0 59128 1 6 0 0 0 60129 1 6 0 0 0 61130 1 1 0 0 0 62131 1 6 0 0 0 63132 1 1 0 0 0 64133 1 1 0 0 0 65134 1 6 0 0 0 67135 1 1 0 0 0 68136 1 1 0 0 0 69137 1 6 0 0 0 70138 1 1 0 0 0 71139 1 6 0 0 0 72140 1 1 0 0 0 73141 1 1 0 0 0 74142 1 6 0 0 0 75143 1 1 0 0 0 76144 1 6 0 0 0 77145 1 6 0 0 0 146 78 1 0 0 0 0 147 79 1 0 0 0 0 80148 1 6 0 0 0 81149 1 6 0 0 0 82150 1 1 0 0 0 83151 1 6 0 0 0 M END > CHEM040521 > chemdb > [H][C@@](O)(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]([H])(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O > InChI=1S/C87H157N3O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(103)90-57(58(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-115-82-74(109)73(108)76(64(50-94)117-82)119-83-75(110)80(77(65(51-95)118-83)120-81-56(44-53(3)96)69(104)71(106)62(48-92)116-81)124-87(85(113)114)46-60(101)68(89-55(5)98)79(123-87)72(107)63(49-93)121-86(84(111)112)45-59(100)67(88-54(4)97)78(122-86)70(105)61(102)47-91/h56-65,67-83,91-95,99-102,104-110H,6-52H2,1-5H3,(H,88,97)(H,89,98)(H,90,103)(H,111,112)(H,113,114)/t56-,57+,58-,59+,60+,61-,62-,63-,64-,65-,67-,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78?,79?,80-,81+,82-,83+,86-,87+/m1/s1 > KQSXEBVKLJNYAJ-UHFFFAOYSA-N > C87H157N3O34 > 1789.2 > 1788.064849147 > 37 > 281 > 200.17641982156965 > 0 > 21 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(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)-3-hydroxy-2-[(1-hydroxyhexacosylidene)amino]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.30 > 7.621027844931739 > -4.87 > 1 > 5 > -2 > 3.249099938041589 > 2.2559214034286774 > 2.7525158057434282 > 605.4200000000003 > 443.10069999999956 > 66 > 0 > 2.42e-02 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(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)-3-hydroxy-2-[(1-hydroxyhexacosylidene)amino]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GD2 (d18:0/26:1(17Z)) $$$$