Mrv0541 02241203372D 130134 0 0 1 0 999 V2000 37.7569 -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 35.6134 -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 34.1844 -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 31.3265 -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 18.5071 -7.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2169 -7.3080 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 20.6459 -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 27.7816 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0670 -6.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3526 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6380 -6.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9236 -6.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2091 -6.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4946 -6.4830 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 22.0657 -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 8.6368 -13.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9224 -13.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2079 -13.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9224 -12.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6368 -11.9116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3513 -12.3241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0658 -11.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0658 -11.0866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3513 -10.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6368 -11.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9224 -10.6741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9224 -9.8491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1837 -9.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4451 -9.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7207 -9.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2079 -11.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2646 -10.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9852 -10.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5638 -9.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9156 -10.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3513 -13.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5168 -8.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5149 -9.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2285 -10.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7995 -10.0548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0860 -9.6407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0879 -8.8157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3744 -8.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6590 -8.8124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6571 -9.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3706 -10.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3687 -10.8765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6533 -11.2874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6513 -12.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3890 -12.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0822 -11.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9698 -8.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4231 -8.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7677 -7.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7584 -7.8662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8033 -8.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3059 -4.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 -5.7560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0876 -6.3990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3861 -7.1681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2014 -7.2941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7182 -6.6511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4197 -5.8820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5335 -6.7771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4999 -8.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2261 -6.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8623 -4.3638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5839 -5.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8723 -6.2776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3472 -6.9138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6356 -7.6867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4492 -7.8234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9744 -7.1871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6860 -6.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7377 -8.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1104 -8.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7704 -5.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -8.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6639 -7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -7.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 -7.1053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0928 -7.5203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0899 -8.3453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8029 -8.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5188 -8.3504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5217 -7.5254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 -7.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8116 -6.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5275 -5.8754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5306 -5.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7934 -4.5934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2647 -6.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0986 -5.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4014 -8.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6573 -7.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8320 -8.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 -8.8488 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 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 111112 1 0 0 0 0 112113 2 0 0 0 0 112114 1 0 0 0 0 115114 1 1 0 0 0 115116 1 0 0 0 0 115120 1 0 0 0 0 116117 1 0 0 0 0 116130 1 6 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 118127 1 1 0 0 0 118 63 1 6 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 121126 1 6 0 0 0 122123 1 0 0 0 0 122125 1 1 0 0 0 123124 1 0 0 0 0 127128 2 0 0 0 0 127129 1 0 0 0 0 M END > BMDB0012081 > 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](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)CCCCCCCCCCCCCCC\C=C/CCCCCCCC > InChI=1S/C89H156N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(107)93-56(57(102)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-121-82-75(113)74(112)77(65(51-98)123-82)124-83-76(114)81(71(109)62(48-95)122-83)130-89(86(119)120)46-60(105)69(92-55(5)101)80(129-89)73(111)64(50-97)126-88(85(117)118)45-59(104)68(91-54(4)100)79(128-88)72(110)63(49-96)125-87(84(115)116)44-58(103)67(90-53(3)99)78(127-87)70(108)61(106)47-94/h20-21,40,42,56-65,67-83,94-98,102-106,108-114H,6-19,22-39,41,43-52H2,1-5H3,(H,90,99)(H,91,100)(H,92,101)(H,93,107)(H,115,116)(H,117,118)(H,119,120)/b21-20-,42-40+/t56-,57+,58-,59-,60-,61+,62+,63+,64+,65+,67+,68+,69+,70+,71-,72+,73+,74+,75+,76+,77+,78?,79?,80?,81-,82+,83-,87+,88+,89-/m0/s1 > QPXTXCACGFCAKL-HNHHUQGDSA-N > C89H156N4O37 > 1874.1955 > 1873.044842026 > 37 > 205.78407005567993 > 0 > 24 > 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]-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid > 2.30 > 4.200747005666663 > -4.63 > 1 > 5 > -3 > 2.7750602763602767 > 2.255693737430832 > -3.9476121977780076 > 664.5100000000003 > 458.5427999999998 > 66 > 0 > 4.37e-02 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]-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0012081 > Ganglioside GT3 (d18:1/26:1(17Z)) $$$$