Mrv0541 02241203182D 136141 0 0 1 0 999 V2000 5.2743 -14.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5599 -14.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 -14.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5599 -13.4260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2743 -13.0135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9888 -13.4260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7033 -13.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7033 -12.1885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9888 -11.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2743 -12.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5599 -11.7760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5599 -10.9509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8212 -10.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 -10.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 -10.3058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 -12.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9021 -11.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6227 -11.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2013 -10.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5532 -11.9611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 -14.2510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1544 -9.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1525 -10.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8660 -11.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4371 -11.1566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7235 -10.7425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7255 -9.9175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0119 -9.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2965 -9.9142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2946 -10.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0082 -11.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0062 -11.9784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2908 -12.3893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2888 -13.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0265 -13.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7198 -12.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6073 -9.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0606 -10.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4052 -8.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3959 -8.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4409 -9.5067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9435 -6.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2419 -6.8578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7251 -7.5009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0237 -8.2699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8390 -8.3960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3558 -7.7529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0573 -6.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1711 -7.8789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1375 -9.1651 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 9.4998 -5.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2215 -6.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5099 -7.3794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9848 -8.0156 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2732 -8.7886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0868 -8.9253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6119 -8.2890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3236 -7.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4256 -8.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3752 -9.6982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7480 -9.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4079 -6.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2985 -9.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -8.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 -8.2022 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 -8.6222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7274 -9.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4404 -9.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1563 -9.4522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1592 -8.6272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 -8.2122 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 -6.9772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1681 -6.1243 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 5.7432 -7.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 -6.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 -9.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 -8.8003 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 3.1321 -9.9506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3525 -4.5329 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 7.0111 -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 7.5795 -6.5741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1081 -5.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2379 -7.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6696 -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 8.0684 -3.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5221 -7.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1823 -8.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3349 -7.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1447 -8.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8545 -8.4098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5735 -8.8143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2834 -8.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0025 -8.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7123 -8.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4313 -8.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1412 -8.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8602 -8.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5700 -8.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2892 -8.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9990 -8.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7180 -8.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4278 -8.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1470 -8.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8567 -8.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5758 -8.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5827 -9.6393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8453 -7.5848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2857 -8.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7059 -7.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9914 -7.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2769 -7.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5624 -7.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8480 -7.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1334 -7.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4190 -7.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7045 -7.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9900 -7.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2756 -7.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5611 -7.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8466 -7.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1321 -7.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4176 -7.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7032 -7.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9887 -7.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2742 -7.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5598 -7.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5598 -6.3473 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 1 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 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 2 0 0 0 0 126125 1 0 0 0 0 127126 1 0 0 0 0 128127 1 0 0 0 0 129128 1 0 0 0 0 130129 1 0 0 0 0 131130 1 0 0 0 0 132131 1 0 0 0 0 133132 1 0 0 0 0 134133 1 0 0 0 0 135134 1 0 0 0 0 136135 2 0 0 0 0 116135 1 0 0 0 0 M END > BMDB0012026 > 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]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)CCCCCCCCC\C=C/CCCCCC > InChI=1S/C90H156N4O42/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(110)94-53(54(105)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-125-83-74(117)73(116)76(62(45-99)127-83)129-84-75(118)81(77(63(46-100)128-84)130-82-52(37-48(3)101)68(111)70(113)59(42-96)126-82)136-90(87(123)124)40-57(108)67(93-51(6)104)80(135-90)72(115)61(44-98)132-89(86(121)122)39-56(107)66(92-50(5)103)79(134-89)71(114)60(43-97)131-88(85(119)120)38-55(106)65(91-49(4)102)78(133-88)69(112)58(109)41-95/h17,19,52-63,65-84,95-100,105-109,111-118H,7-16,18,20-47H2,1-6H3,(H,91,102)(H,92,103)(H,93,104)(H,94,110)(H,119,120)(H,121,122)(H,123,124)/b19-17-/t52-,53+,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,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 > QENDXOKQCMYBLC-ZXIQMHQGSA-N > C90H156N4O42 > 1966.2032 > 1965.019415136 > 42 > 209.70431095674599 > 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)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0.83 > -0.1918814093333326 > -3.79 > 1 > 6 > -3 > 2.7736371242830122 > 2.2577427197345887 > -3.9476120508047368 > 740.5000000000005 > 466.1154999999999 > 64 > 0 > 3.21e-01 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)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0012026 > Ganglioside GT2 (d18:0/18:1(11Z)) $$$$