Mrv0541 02241202172D 124128 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 37.4998 -7.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7857 -7.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0708 -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 34.6418 -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 33.2129 -7.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4988 -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 28.9263 -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 18.9635 -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 21.1026 -8.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8214 -8.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5316 -8.3645 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 23.9605 -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 26.1081 -8.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8183 -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 28.9660 -8.7105 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 -8.6958 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 31.1051 -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 27.5248 -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 26.0959 -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 21.8090 -7.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0941 -7.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3800 -7.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3807 -6.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0936 -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 9.0936 -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 9.0936 -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 7.6405 -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 9.1178 -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 -11.0893 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 11.3724 -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 14.9736 -9.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9717 -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 14.2563 -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 13.5447 -9.9007 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 -9.8974 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 13.5390 -12.3756 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 -6.0719 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 -7.4840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8429 -8.2531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6582 -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 14.9903 -7.8620 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 11.7290 -7.3580 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 16.3291 -7.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8040 -7.9988 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 17.4311 -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 17.1944 -9.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5672 -9.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2272 -6.4528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6630 -4.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2671 -5.2247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4424 -5.2437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0465 -5.9675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4754 -6.6723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3002 -6.6532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6960 -5.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0757 -7.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2217 -5.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0134 -4.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2341 -3.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2506 -7.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8398 -8.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8365 -6.6567 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 M END > BMDB0011851 > 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](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/C87H155N3O34/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(103)90-57(58(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-115-82-74(109)73(108)76(64(50-94)117-82)119-83-75(110)80(77(65(51-95)118-83)120-81-56(44-53(3)96)69(104)71(106)62(48-92)116-81)124-87(85(113)114)46-60(101)68(89-55(5)98)79(123-87)72(107)63(49-93)121-86(84(111)112)45-59(100)67(88-54(4)97)78(122-86)70(105)61(102)47-91/h20-21,56-65,67-83,91-95,99-102,104-110H,6-19,22-52H2,1-5H3,(H,88,97)(H,89,98)(H,90,103)(H,111,112)(H,113,114)/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+,86-,87+/m1/s1 > YQCJWRDPPLCZOT-GSHRSLOHSA-N > C87H155N3O34 > 1787.1613 > 1786.049199123 > 34 > 199.81484473996017 > 0 > 21 > 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-{[(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)-6-{[(2S,3R)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 2.83 > 5.766901857333336 > -4.56 > 1 > 5 > -2 > 3.1250382092230886 > 2.4576634472366403 > -3.6400320114521794 > 594.9500000000003 > 442.65219999999977 > 65 > 0 > 4.93e-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]-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)-6-{[(2S,3R)-2-[(17Z)-hexacos-17-enamido]-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > BMDB0011851 > Ganglioside GD2 (d18:0/26:1(17Z)) $$$$