Mrv0541 02241203332D 130134 0 0 1 0 999 V2000 38.2147 -7.1424 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 -7.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3567 -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 -7.1388 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 31.7843 -7.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0695 -7.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3554 -7.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6405 -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 -8.4088 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 -8.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5316 -8.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2503 -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 24.6792 -8.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3894 -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 27.5370 -8.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2473 -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 30.3949 -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 19.6652 -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 28.2390 -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 26.8100 -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 25.3811 -7.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6669 -7.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9521 -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 -7.5714 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 -7.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3808 -6.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0937 -14.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -14.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6647 -14.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -13.4090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0937 -12.9965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8081 -13.4090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5226 -12.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5226 -12.1715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8081 -11.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0937 -12.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -11.7590 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3792 -10.9340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6405 -10.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9019 -10.9340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1775 -10.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6647 -12.1715 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 -11.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0206 -10.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3725 -11.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8081 -14.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9737 -9.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9717 -10.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6853 -11.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2564 -11.1397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5428 -10.7256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5447 -9.9006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8312 -9.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1158 -9.8973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1139 -10.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8274 -11.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8255 -11.9614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1101 -12.3723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1081 -13.2252 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 13.5390 -12.3755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4266 -9.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8799 -10.0846 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 14.2601 -9.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7627 -6.0718 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 -7.4840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8429 -8.2530 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 14.1750 -7.7360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8765 -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 13.9567 -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 -6.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3291 -7.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8041 -7.9987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0924 -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 15.5672 -9.4079 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 6.1178 -9.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 -8.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4077 -8.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8366 -8.1903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5497 -8.6053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5468 -9.4303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2597 -9.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9756 -9.4353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9785 -8.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2656 -8.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2685 -7.3703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9844 -6.9603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9874 -6.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2502 -5.6783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7215 -7.3894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5554 -6.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8582 -9.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1141 -8.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2889 -9.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9514 -9.9337 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 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 > BMDB0012066 > 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](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/C89H158N4O37/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/h20-21,56-65,67-83,94-98,102-106,108-114H,6-19,22-52H2,1-5H3,(H,90,99)(H,91,100)(H,92,101)(H,93,107)(H,115,116)(H,117,118)(H,119,120)/b21-20-/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 > GUHQPAYKVOZPHW-IOZVNKMYSA-N > C89H158N4O37 > 1876.2114 > 1875.06049209 > 37 > 207.20335296190848 > 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)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxane-2-carboxylic acid > 2.25 > 4.406761202333332 > -4.55 > 1 > 5 > -3 > 2.7750602763602767 > 2.255693737430832 > -3.947612050804726 > 664.5100000000003 > 457.58019999999976 > 67 > 0 > 5.29e-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)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadecyl]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 > BMDB0012066 > Ganglioside GT3 (d18:0/26:1(17Z)) $$$$