Mrv0541 02241202102D 129134 0 0 1 0 999 V2000 4.1312 -15.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -14.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -15.0711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -13.8336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 -13.4211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8457 -13.8336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5602 -13.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 -12.5961 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8457 -12.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 -12.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -12.1836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4168 -11.3586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6781 -10.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 -11.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1554 -10.9321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -12.5961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -11.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4796 -11.5138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 -11.3226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4101 -12.3687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8457 -14.6586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0113 -10.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0094 -11.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7229 -11.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2940 -11.5642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5804 -11.1501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5824 -10.3251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8688 -9.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1534 -10.3218 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1515 -11.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8650 -11.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8631 -12.3860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1477 -12.7969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1457 -13.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8834 -14.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5767 -12.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4642 -10.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9175 -10.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2621 -9.1116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2528 -9.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2978 -9.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8004 -6.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0988 -7.2653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5820 -7.9085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8806 -8.6775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6959 -8.8036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2127 -8.1604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9142 -7.3914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0280 -8.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9944 -9.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7205 -7.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3567 -5.8732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0784 -7.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3668 -7.7870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8417 -8.4232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1301 -9.1962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9437 -9.3328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4688 -8.6966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1805 -7.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2825 -8.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2321 -10.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6049 -9.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2648 -6.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9548 -4.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4851 -5.5862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6628 -5.5186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1932 -6.1968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5457 -6.9427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3680 -7.0103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8376 -6.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 -7.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 -6.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3103 -4.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6022 -4.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2545 -7.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -8.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 -6.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 -3.9598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3077 -3.8942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8397 -4.5736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1941 -5.3186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0165 -5.3842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4845 -4.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 -5.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 -4.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9533 -3.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2437 -2.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0016 -9.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7114 -8.9068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4304 -9.3113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1403 -8.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8594 -9.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5692 -8.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2882 -9.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9981 -8.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7171 -9.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4269 -8.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1461 -9.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8559 -8.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5749 -9.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2847 -8.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0039 -9.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7136 -8.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4327 -9.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4396 -10.1363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7022 -8.0818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1426 -8.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9917 -8.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2772 -7.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5628 -8.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8483 -7.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1338 -8.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4193 -7.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7049 -8.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9903 -7.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2759 -8.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5614 -7.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8469 -8.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1325 -7.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4180 -8.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7035 -7.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9890 -8.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2745 -7.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5601 -8.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8456 -7.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1311 -8.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4167 -7.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4167 -6.8443 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 65 64 1 1 0 0 0 64 74 1 0 0 0 0 65 66 1 0 0 0 0 65 70 1 0 0 0 0 66 67 1 0 0 0 0 66 73 1 1 0 0 0 67 68 1 0 0 0 0 67 72 1 1 0 0 0 68 69 1 0 0 0 0 68 71 1 6 0 0 0 69 70 1 0 0 0 0 69 51 1 1 0 0 0 75 71 1 0 0 0 0 76 75 1 0 0 0 0 77 75 2 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 87 1 1 0 0 0 81 82 1 0 0 0 0 81 86 1 1 0 0 0 82 83 1 0 0 0 0 82 85 1 6 0 0 0 83 84 1 0 0 0 0 83 72 1 1 0 0 0 89 60 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 128107 1 0 0 0 0 128129 2 0 0 0 0 M END > BMDB0011828 > bmdb > CCCCCCCCCCCCCCCCCCCC(=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@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)[C@H](O)\C=C\CCCCCCCCCCCCC > InChI=1S/C87H153N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-62(104)90-52(53(100)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)47-118-81-72(112)70(110)75(60(45-95)121-81)124-83-73(113)79(76(61(46-96)122-83)125-80-51(38-48(3)97)74(67(107)58(43-93)119-80)123-82-71(111)69(109)66(106)57(42-92)120-82)129-87(85(116)117)40-55(102)64(89-50(5)99)78(128-87)68(108)59(44-94)126-86(84(114)115)39-54(101)63(88-49(4)98)77(127-86)65(105)56(103)41-91/h34,36,51-61,63-83,91-96,100-103,105-113H,6-33,35,37-47H2,1-5H3,(H,88,98)(H,89,99)(H,90,104)(H,114,115)(H,116,117)/b36-34+/t51-,52+,53-,54+,55+,56-,57-,58-,59-,60-,61-,63-,64-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74-,75-,76+,77?,78?,79-,80+,81-,82+,83+,86-,87+/m1/s1 > MVSUTDKWHKPPRZ-LFCYLBOXSA-N > C87H153N3O39 > 1865.1424 > 1864.008122169 > 39 > 202.47558850924898 > 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]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl]oxy}-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}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 1.54 > 1.4845616816666691 > -3.83 > 1 > 6 > -2 > 3.1250382090686446 > 2.4576634471943666 > -3.685478687168658 > 674.1000000000004 > 447.3054999999998 > 62 > 0 > 2.73e-01 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]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-icosanamidooctadec-4-en-1-yl]oxy}-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}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0011828 > Ganglioside GD1b (d18:1/20:0) $$$$