Mrv0541 02241202022D 135140 0 0 1 0 999 V2000 4.2505 -19.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 -19.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 -19.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 -18.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2505 -18.1721 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9649 -18.5846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6794 -18.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 -17.3471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9649 -16.9346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2505 -17.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 -16.9346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5360 -16.1096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7974 -15.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 -16.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1554 -15.8024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 -17.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 -17.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 -16.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9169 -18.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3305 -16.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9649 -19.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 -13.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 -14.3782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6613 -15.2032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3739 -15.6188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0902 -15.2095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0939 -14.3846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3813 -13.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8102 -13.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8028 -15.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0642 -15.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2361 -14.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3924 -11.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1050 -11.9096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1013 -12.7346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8139 -13.1503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5302 -12.7410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5340 -11.9160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8214 -11.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2502 -11.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2428 -13.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3850 -13.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 -11.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2390 -13.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9516 -14.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5227 -14.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8194 -10.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 -10.2709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2484 -10.6817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9618 -10.2676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9599 -9.4426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2445 -9.0317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5310 -9.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2426 -8.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6734 -9.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6773 -10.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 -10.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3565 -10.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3932 -11.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1253 -11.7188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6978 -11.7824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9657 -11.4022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9290 -10.5780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1968 -10.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5014 -10.6416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5382 -11.4658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2703 -11.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3070 -12.6702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6116 -13.1141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6496 -13.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4065 -14.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8547 -12.7210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0391 -13.0505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3060 -9.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5216 -9.8339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6863 -9.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6243 -10.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0865 -7.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8854 -6.8231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4633 -7.4117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2622 -7.2055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4829 -6.4106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9049 -5.8219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1061 -6.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1256 -5.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2817 -6.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8402 -7.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8658 -7.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8411 -5.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5547 -5.0237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2700 -5.4346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9836 -5.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6991 -5.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4127 -5.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1280 -5.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8416 -5.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5570 -5.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2705 -5.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9860 -5.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6995 -5.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4149 -5.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1285 -5.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8440 -5.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5574 -5.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2729 -5.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2719 -6.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5528 -4.1986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9866 -4.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6993 -4.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9885 -3.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2704 -4.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5596 -3.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8415 -4.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1307 -3.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4126 -4.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7019 -3.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9838 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2730 -3.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5549 -4.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8441 -3.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1260 -4.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4152 -3.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6971 -4.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9864 -3.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2683 -4.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5575 -3.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8393 -4.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1285 -3.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4105 -4.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6997 -3.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9816 -4.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2708 -3.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2781 -2.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4174 -3.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1282 -4.3633 0.0000 C 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 23 22 1 1 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 1 0 0 0 25 26 1 0 0 0 0 25 20 1 1 0 0 0 26 27 1 0 0 0 0 26 30 1 6 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 34 33 1 1 0 0 0 33 43 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 42 1 1 0 0 0 36 37 1 0 0 0 0 36 29 1 1 0 0 0 37 38 1 0 0 0 0 37 41 1 6 0 0 0 38 39 1 0 0 0 0 38 40 1 1 0 0 0 44 41 1 0 0 0 0 45 44 1 0 0 0 0 46 44 2 0 0 0 0 48 47 1 1 0 0 0 47 57 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 49 40 1 1 0 0 0 50 51 1 0 0 0 0 50 56 1 1 0 0 0 51 52 1 0 0 0 0 51 55 1 6 0 0 0 52 53 1 0 0 0 0 52 54 1 1 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 62 61 1 1 0 0 0 62 63 1 0 0 0 0 62 67 1 0 0 0 0 63 64 1 0 0 0 0 63 77 1 6 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 74 1 1 0 0 0 65 56 1 6 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 73 1 6 0 0 0 69 70 1 0 0 0 0 69 72 1 1 0 0 0 70 71 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 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 54 1 6 0 0 0 81 82 1 0 0 0 0 81 87 1 1 0 0 0 82 83 1 0 0 0 0 82 86 1 6 0 0 0 83 84 1 0 0 0 0 83 85 1 1 0 0 0 89 85 1 0 0 0 0 90 89 1 0 0 0 0 91 90 1 0 0 0 0 92 91 1 0 0 0 0 93 92 2 0 0 0 0 94 93 1 0 0 0 0 95 94 1 0 0 0 0 96 95 1 0 0 0 0 97 96 1 0 0 0 0 98 97 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 1 0 0 0 0 103102 1 0 0 0 0 104103 1 0 0 0 0 105104 1 0 0 0 0 91106 1 1 0 0 0 90107 1 6 0 0 0 108105 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 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 1 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 132107 1 0 0 0 0 132133 2 0 0 0 0 134109 1 0 0 0 0 135134 1 0 0 0 0 M END > BMDB0011805 > bmdb > CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[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)[C@H](O)\C=C\CCCCCCCCCCCCC > InChI=1S/C93H165N3O39/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/h40,42,57-67,69-89,97-102,106-110,112-119H,6-39,41,43-53H2,1-5H3,(H,94,104)(H,95,105)(H,96,111)(H,120,121)(H,122,123)/b42-40+/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 > WFQFKAAUCBYTBX-MCVAOONNSA-N > C93H165N3O39 > 1949.3019 > 1948.102022553 > 39 > 216.4473294834685 > 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-hexacosanamido-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 > 2.38 > 4.15197367166667 > -4.29 > 1 > 6 > -2 > 3.144349716543318 > 2.5411132010091304 > -3.685478687168658 > 674.1000000000003 > 474.9114999999998 > 68 > 0 > 1.00e-01 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-hexacosanamido-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 > BMDB0011805 > Ganglioside GD1a (d18:1/26:0) $$$$