Mrv0541 02241203042D 141147 0 0 1 0 999 V2000 5.0258 -16.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -16.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 -16.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -15.7618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 -15.3493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7403 -15.7618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4547 -15.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4547 -14.5243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7403 -14.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 -14.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -14.1118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3114 -13.2868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5727 -12.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 -13.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 -12.6416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 -14.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 -13.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3742 -13.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9528 -13.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3046 -14.2969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7403 -16.5868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9058 -12.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9039 -13.0816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6175 -13.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1885 -13.4924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4750 -13.0783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4769 -12.2533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7634 -11.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0480 -12.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0461 -13.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7596 -13.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7577 -14.3142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0423 -14.7251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0403 -15.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7780 -16.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4712 -14.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3588 -11.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8121 -12.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1567 -11.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1474 -11.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1923 -11.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6949 -8.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9934 -9.1936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4766 -9.8367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7751 -10.6057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5904 -10.7318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1072 -10.0887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8087 -9.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9225 -10.2148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8889 -11.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6151 -9.6845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2513 -7.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9729 -8.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2613 -9.7152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7362 -10.3514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0246 -11.1244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8382 -11.2611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3634 -10.6248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0750 -9.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1770 -10.7616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1267 -12.0340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4994 -11.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1594 -8.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -11.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 -10.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -10.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -10.5430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 -10.9580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4789 -11.7830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1919 -12.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9078 -11.7880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9107 -10.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 -10.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2006 -9.7231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9165 -9.3130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9196 -8.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -8.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4946 -9.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 -9.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 -11.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0760 -11.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2210 -12.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 -12.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1040 -6.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5754 -7.5021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7625 -7.3609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2339 -7.9943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5181 -8.7688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3309 -8.9100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8595 -8.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 -9.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 -7.8532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 -6.5864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8198 -6.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2736 -10.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9338 -10.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0864 -10.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9823 -5.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4374 -5.6704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6285 -5.5085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0838 -6.1280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3479 -6.9095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1569 -7.0716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7016 -6.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8031 -7.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -5.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3644 -4.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 -4.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8952 -11.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6059 -10.7487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3241 -11.1548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0348 -10.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7530 -11.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4637 -10.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1819 -11.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8926 -10.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6107 -11.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3214 -10.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0397 -11.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7504 -10.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4685 -11.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1792 -10.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8975 -11.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6081 -10.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3263 -11.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3314 -11.9797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5985 -9.9237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0371 -10.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1722 -9.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4586 -9.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7432 -9.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0296 -9.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3143 -9.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6007 -9.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8853 -9.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1718 -9.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4564 -9.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7428 -9.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0274 -9.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3138 -9.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3156 -8.6877 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 99 98 1 1 0 0 0 98108 1 0 0 0 0 99100 1 0 0 0 0 99104 1 0 0 0 0 100101 1 0 0 0 0 100107 1 1 0 0 0 101102 1 0 0 0 0 101106 1 1 0 0 0 102103 1 0 0 0 0 102105 1 6 0 0 0 103104 1 0 0 0 0 103 92 1 1 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 > BMDB0011992 > 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@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](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)CCCCCCCCCCC > InChI=1S/C90H156N4O47/c1-7-9-11-13-15-17-18-19-20-22-23-25-27-29-49(106)48(94-60(111)30-28-26-24-21-16-14-12-10-8-2)42-128-82-72(120)70(118)75(58(40-100)131-82)134-84-73(121)80(76(59(41-101)132-84)135-81-47(31-43(3)102)74(66(114)55(37-97)129-81)133-83-71(119)69(117)65(113)54(36-96)130-83)141-90(87(126)127)34-52(109)63(93-46(6)105)79(140-90)68(116)57(39-99)137-89(86(124)125)33-51(108)62(92-45(5)104)78(139-89)67(115)56(38-98)136-88(85(122)123)32-50(107)61(91-44(4)103)77(138-88)64(112)53(110)35-95/h47-59,61-84,95-101,106-110,112-121H,7-42H2,1-6H3,(H,91,103)(H,92,104)(H,93,105)(H,94,111)(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 > BCOJXUFVPLLSEM-KXKLZEPYSA-N > C90H156N4O47 > 2046.2002 > 2044.993988246 > 47 > 213.90892388267093 > 0 > 29 > 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-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0.04 > -4.268207388333332 > -2.78 > 1 > 7 > -3 > 2.773637124236296 > 2.257742719714716 > -3.9476120508047368 > 819.6500000000005 > 469.8061999999999 > 62 > 0 > 3.42e+00 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-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0011992 > Ganglioside GT1c (d18:0/12:0) $$$$