Mrv0541 02241202082D 135140 0 0 1 0 999 V2000 38.2148 -7.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4999 -7.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7858 -7.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0709 -7.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3568 -7.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6419 -7.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9278 -7.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2130 -7.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4989 -7.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7844 -7.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0696 -7.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3555 -7.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6406 -7.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9264 -7.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2448 -8.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9636 -8.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6738 -8.3941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.3924 -8.7992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.1027 -8.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8215 -8.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5317 -8.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2504 -8.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9606 -8.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6793 -8.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3895 -8.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1082 -8.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8184 -8.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5371 -8.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2474 -8.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9661 -8.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6762 -8.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 -8.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4009 -9.6242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6653 -7.5690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1052 -8.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2391 -7.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5249 -7.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8101 -7.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0960 -7.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3812 -7.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6669 -7.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9522 -7.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2380 -7.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5232 -7.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8091 -7.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0942 -7.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3801 -7.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3808 -6.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0937 -14.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -14.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6647 -14.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -13.4091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0937 -12.9966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8081 -13.4091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5226 -12.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5226 -12.1716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8081 -11.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0937 -12.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -11.7591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3792 -10.9341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6406 -10.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9019 -10.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1179 -10.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6647 -12.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7214 -11.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4420 -11.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0206 -10.8981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3725 -11.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8081 -14.2341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9737 -9.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9718 -10.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6853 -11.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2564 -11.1398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5428 -10.7257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5448 -9.9007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8312 -9.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1158 -9.8974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1139 -10.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8274 -11.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8255 -11.9615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1101 -12.3724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1081 -13.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8458 -13.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5391 -12.3756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4266 -9.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8800 -10.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2245 -8.6871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2152 -8.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2602 -9.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7627 -6.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0612 -6.8409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5444 -7.4841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8430 -8.2531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6583 -8.3791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1751 -7.7360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8766 -6.9670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -7.8621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9568 -9.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6829 -7.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3191 -5.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0407 -6.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3292 -7.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8041 -7.9988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0925 -8.7717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9060 -8.9084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4312 -8.2721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1428 -7.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1945 -9.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5673 -9.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2272 -6.4529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9172 -4.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4475 -5.1618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6253 -5.0942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1556 -5.7724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5081 -6.5182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3304 -6.5859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8000 -5.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0376 -7.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3334 -5.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2727 -4.3482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5646 -3.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2169 -7.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7332 -7.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8800 -6.3307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5605 -2.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0925 -3.5354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2701 -3.4698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8021 -4.1492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1565 -4.8942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9790 -4.9598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4469 -4.2804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6886 -5.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9797 -4.0837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9157 -2.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2061 -2.1109 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 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 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 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 74 73 1 1 0 0 0 74 75 1 0 0 0 0 74 79 1 0 0 0 0 75 76 1 0 0 0 0 75 89 1 6 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 85 1 1 0 0 0 77 88 1 6 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 84 1 6 0 0 0 81 82 1 0 0 0 0 81 68 1 1 0 0 0 82 83 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 91 90 1 1 0 0 0 90100 1 0 0 0 0 91 92 1 0 0 0 0 91 96 1 0 0 0 0 92 93 1 0 0 0 0 92 99 1 1 0 0 0 93 94 1 0 0 0 0 93 88 1 1 0 0 0 94 95 1 0 0 0 0 94 98 1 6 0 0 0 95 96 1 0 0 0 0 95 97 1 1 0 0 0 102101 1 1 0 0 0 101110 1 0 0 0 0 102103 1 0 0 0 0 102107 1 0 0 0 0 103104 1 0 0 0 0 103 97 1 6 0 0 0 104105 1 0 0 0 0 104109 1 1 0 0 0 105106 1 0 0 0 0 105108 1 6 0 0 0 106107 1 0 0 0 0 106 15 1 1 0 0 0 112111 1 1 0 0 0 111121 1 0 0 0 0 112113 1 0 0 0 0 112117 1 0 0 0 0 113114 1 0 0 0 0 113120 1 1 0 0 0 114115 1 0 0 0 0 114119 1 1 0 0 0 115116 1 0 0 0 0 115118 1 6 0 0 0 116117 1 0 0 0 0 116 99 1 1 0 0 0 122118 1 0 0 0 0 123122 1 0 0 0 0 124122 2 0 0 0 0 126125 1 1 0 0 0 125135 1 0 0 0 0 126127 1 0 0 0 0 126131 1 0 0 0 0 127128 1 0 0 0 0 127134 1 1 0 0 0 128129 1 0 0 0 0 128133 1 1 0 0 0 129130 1 0 0 0 0 129132 1 6 0 0 0 130131 1 0 0 0 0 130119 1 1 0 0 0 M END > BMDB0011821 > 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](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC > 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(110)96-58(59(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-124-87-78(118)76(116)81(66(51-101)127-87)130-89-79(119)85(82(67(52-102)128-89)131-86-57(44-54(3)103)80(73(113)64(49-99)125-86)129-88-77(117)75(115)72(112)63(48-98)126-88)135-93(91(122)123)46-61(108)70(95-56(5)105)84(134-93)74(114)65(50-100)132-92(90(120)121)45-60(107)69(94-55(4)104)83(133-92)71(111)62(109)47-97/h20-21,57-67,69-89,97-102,106-109,111-119H,6-19,22-53H2,1-5H3,(H,94,104)(H,95,105)(H,96,110)(H,120,121)(H,122,123)/b21-20-/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 > UAKVFUWDGIZDMA-HLIYLXEFSA-N > C93H165N3O39 > 1949.3019 > 1948.102022553 > 39 > 215.30397489973308 > 0 > 24 > 0 > 0 > (2S,4S,5R)-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-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-[(17Z)-hexacos-17-enamido]-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}-4-hydroxyoxane-2-carboxylic acid > 2.28 > 3.9960662116666716 > -4.29 > 1 > 6 > -2 > 3.1250382090686446 > 2.4576634471943666 > -3.685478686053642 > 674.1000000000004 > 475.0654999999997 > 68 > 0 > 9.91e-02 g/l > (2S,4S,5R)-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-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-[(17Z)-hexacos-17-enamido]-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}-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0011821 > Ganglioside GD1b (d18:0/26:1(17Z)) $$$$