Mrv0541 02241202022D 135140 0 0 1 0 999 V2000 37.7568 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0423 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3279 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6133 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8989 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1843 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4699 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7554 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0410 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3264 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6120 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8975 -6.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1830 -6.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4685 -6.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7880 -7.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5070 -7.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2169 -7.3079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9359 -7.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6458 -7.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3650 -7.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0748 -7.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7938 -7.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5037 -7.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2227 -7.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9325 -7.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6516 -7.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3614 -7.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0805 -7.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7904 -7.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5095 -7.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2193 -7.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9383 -7.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9451 -8.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2077 -6.4829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6483 -7.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7815 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0670 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3525 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6380 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9236 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2090 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4946 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7801 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0656 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3512 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6367 -6.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9222 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9222 -5.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9128 -22.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1984 -21.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4839 -22.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1984 -20.8815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9128 -20.4690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6273 -20.8815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3417 -20.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3417 -19.6440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6273 -19.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9128 -19.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1984 -19.2315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1984 -18.4065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4597 -17.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7210 -18.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8177 -18.0993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4839 -19.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2661 -19.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6786 -19.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5792 -20.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9928 -18.7705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6273 -21.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6147 -16.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3273 -16.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3236 -17.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0362 -17.9157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7526 -17.5064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7563 -16.6814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0437 -16.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4725 -16.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4652 -17.9222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7265 -17.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8984 -16.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0548 -13.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7674 -14.2065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7637 -15.0315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4763 -15.4472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1926 -15.0379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.1963 -14.2129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4837 -13.7972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9126 -13.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9052 -15.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0473 -15.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3385 -14.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9014 -16.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6140 -16.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1851 -16.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4818 -12.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1952 -12.5677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9107 -12.9786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6242 -12.5644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6222 -11.7394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9069 -11.3286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1934 -11.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9049 -10.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3358 -11.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3396 -12.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5195 -12.5644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0188 -12.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0555 -13.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7877 -14.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3602 -14.0793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6280 -13.6990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5913 -12.8748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.8592 -12.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1638 -12.9385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2005 -13.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9326 -14.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9694 -14.9671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2740 -15.4110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3119 -16.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0689 -16.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5171 -15.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7015 -15.3474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9684 -12.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1839 -12.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3487 -11.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2867 -12.4310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7489 -9.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5477 -9.1200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1257 -9.7086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9245 -9.5023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1452 -8.7075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5672 -8.1188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7684 -8.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9440 -8.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5025 -10.0910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5281 -10.1212 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 71 70 1 1 0 0 0 70 80 1 0 0 0 0 71 72 1 0 0 0 0 71 76 1 0 0 0 0 72 73 1 0 0 0 0 72 79 1 1 0 0 0 73 74 1 0 0 0 0 73 68 1 1 0 0 0 74 75 1 0 0 0 0 74 78 1 6 0 0 0 75 76 1 0 0 0 0 75 77 1 1 0 0 0 82 81 1 1 0 0 0 81 91 1 0 0 0 0 82 83 1 0 0 0 0 82 87 1 0 0 0 0 83 84 1 0 0 0 0 83 90 1 1 0 0 0 84 85 1 0 0 0 0 84 77 1 1 0 0 0 85 86 1 0 0 0 0 85 89 1 6 0 0 0 86 87 1 0 0 0 0 86 88 1 1 0 0 0 92 89 1 0 0 0 0 93 92 1 0 0 0 0 94 92 2 0 0 0 0 96 95 1 1 0 0 0 95105 1 0 0 0 0 96 97 1 0 0 0 0 96101 1 0 0 0 0 97 98 1 0 0 0 0 97 88 1 1 0 0 0 98 99 1 0 0 0 0 98104 1 1 0 0 0 99100 1 0 0 0 0 99103 1 6 0 0 0 100101 1 0 0 0 0 100102 1 1 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 107109 1 0 0 0 0 110109 1 1 0 0 0 110111 1 0 0 0 0 110115 1 0 0 0 0 111112 1 0 0 0 0 111125 1 6 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 113122 1 1 0 0 0 113104 1 6 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 116121 1 6 0 0 0 117118 1 0 0 0 0 117120 1 1 0 0 0 118119 1 0 0 0 0 122123 2 0 0 0 0 122124 1 0 0 0 0 127126 1 1 0 0 0 126135 1 0 0 0 0 127128 1 0 0 0 0 127132 1 0 0 0 0 128129 1 0 0 0 0 128102 1 6 0 0 0 129130 1 0 0 0 0 129134 1 1 0 0 0 130131 1 0 0 0 0 130133 1 6 0 0 0 131132 1 0 0 0 0 131 15 1 1 0 0 0 M END > BMDB0011806 > 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]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](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC > InChI=1S/C93H163N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(111)96-58(59(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-124-87-76(117)75(116)80(66(51-101)127-87)130-89-78(119)85(135-93(91(122)123)46-61(108)70(95-56(5)105)83(133-93)72(113)63(110)48-98)81(67(52-102)128-89)131-86-57(44-54(3)103)79(73(114)64(49-99)125-86)129-88-77(118)84(74(115)65(50-100)126-88)134-92(90(120)121)45-60(107)69(94-55(4)104)82(132-92)71(112)62(109)47-97/h20-21,40,42,57-67,69-89,97-102,106-110,112-119H,6-19,22-39,41,43-53H2,1-5H3,(H,94,104)(H,95,105)(H,96,111)(H,120,121)(H,122,123)/b21-20-,42-40+/t57-,58+,59-,60+,61+,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-,73+,74+,75-,76-,77-,78-,79-,80-,81+,82?,83?,84+,85-,86+,87-,88+,89+,92+,93+/m1/s1 > TVWNDOQQVDIXCC-IDBPRDGOSA-N > C93H163N3O39 > 1947.286 > 1946.086372489 > 39 > 213.5805623743297 > 0 > 24 > 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-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]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-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 > 2.41 > 3.7900520150000014 > -4.36 > 1 > 6 > -2 > 3.144349716543318 > 2.5411132010091304 > -3.685478687168658 > 674.1000000000003 > 476.0280999999997 > 67 > 0 > 8.59e-02 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-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]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-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 > BMDB0011806 > Ganglioside GD1a (d18:1/26:1(17Z)) $$$$