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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6588 16.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9056 17.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3281 14.9107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 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 18 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 2 0 0 0 0 38 36 1 0 0 0 0 46 3 1 4 0 0 0 47 4 1 4 0 0 0 48 45 1 0 0 0 0 49 37 1 0 0 0 0 49 48 1 0 0 0 0 50 39 1 0 0 0 0 51 40 1 0 0 0 0 52 41 1 0 0 0 0 53 42 1 6 0 0 0 54 43 1 0 0 0 0 55 44 1 1 0 0 0 56 38 1 0 0 0 0 57 50 1 0 0 0 0 58 51 1 0 0 0 0 59 52 1 0 0 0 0 60 53 1 0 0 0 0 61 54 1 0 0 0 0 63 62 1 0 0 0 0 65 55 1 0 0 0 0 65 62 1 0 0 0 0 66 57 1 0 0 0 0 66 59 1 0 0 0 0 67 58 1 0 0 0 0 67 61 1 0 0 0 0 68 60 1 0 0 0 0 68 64 1 0 0 0 0 69 63 1 0 0 0 0 70 64 1 0 0 0 0 73 39 1 0 0 0 0 73 71 1 1 0 0 0 74 40 1 0 0 0 0 74 72 1 1 0 0 0 75 46 2 0 0 0 0 57 75 1 6 0 0 0 76 47 2 0 0 0 0 58 76 1 6 0 0 0 48 77 1 1 0 0 0 77 56 2 0 0 0 0 78 41 1 0 0 0 0 79 42 1 0 0 0 0 80 43 1 0 0 0 0 81 44 1 0 0 0 0 82 46 1 0 0 0 0 83 47 1 0 0 0 0 49 84 1 6 0 0 0 50 85 1 6 0 0 0 51 86 1 6 0 0 0 52 87 1 1 0 0 0 56 88 1 4 0 0 0 59 89 1 6 0 0 0 60 90 1 1 0 0 0 61 91 1 6 0 0 0 62 92 1 1 0 0 0 63 93 1 6 0 0 0 64 94 1 1 0 0 0 95 71 2 0 0 0 0 96 71 1 0 0 0 0 97 72 2 0 0 0 0 98 72 1 0 0 0 0 99 45 1 0 0 0 0 69 99 1 1 0 0 0 100 53 1 0 0 0 0 100 70 1 0 0 0 0 101 55 1 0 0 0 0 101 69 1 0 0 0 0 65102 1 1 0 0 0 70102 1 6 0 0 0 54103 1 1 0 0 0 73103 1 6 0 0 0 104 66 1 0 0 0 0 104 73 1 0 0 0 0 105 67 1 0 0 0 0 105 74 1 0 0 0 0 68106 1 6 0 0 0 74106 1 6 0 0 0 107 19 1 0 0 0 0 108 20 1 0 0 0 0 109 35 1 0 0 0 0 110 37 1 0 0 0 0 48111 1 1 0 0 0 49112 1 6 0 0 0 50113 1 1 0 0 0 51114 1 1 0 0 0 52115 1 1 0 0 0 53116 1 1 0 0 0 54117 1 1 0 0 0 55118 1 6 0 0 0 57119 1 6 0 0 0 58120 1 6 0 0 0 59121 1 6 0 0 0 60122 1 1 0 0 0 61123 1 1 0 0 0 62124 1 6 0 0 0 63125 1 1 0 0 0 64126 1 6 0 0 0 65127 1 1 0 0 0 128 66 1 0 0 0 0 129 67 1 0 0 0 0 68130 1 1 0 0 0 69131 1 6 0 0 0 70132 1 1 0 0 0 M END > CHEM040541 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCC(O)=N[C@@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@@]([H])(CO)O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC > InChI=1S/C74H131N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(88)77-48(49(84)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-99-69-63(93)62(92)65(55(44-81)101-69)102-70-64(94)68(60(90)53(42-79)100-70)106-74(72(97)98)40-51(86)58(76-47(4)83)67(105-74)61(91)54(43-80)103-73(71(95)96)39-50(85)57(75-46(3)82)66(104-73)59(89)52(87)41-78/h19-20,35,37,48-55,57-70,78-81,84-87,89-94H,5-18,21-34,36,38-45H2,1-4H3,(H,75,82)(H,76,83)(H,77,88)(H,95,96)(H,97,98)/b20-19+,37-35+/t48-,49+,50-,51-,52+,53+,54+,55+,57+,58+,59+,60-,61+,62+,63+,64+,65+,66?,67?,68-,69+,70-,73+,74-/m0/s1 > QHKHVYBGQIJZGK-AUCNJERYSA-N > C74H131N3O29 > 1526.854 > 1525.88682521 > 32 > 237 > 170.2894063308401 > 0 > 19 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(13E)-1-hydroxydocos-13-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.38 > 6.432318888209286 > -4.85 > 1 > 4 > -2 > 3.208271107337066 > 2.6997116278126096 > 2.2025341242599095 > 529.4300000000002 > 381.43259999999964 > 55 > 0 > 2.17e-02 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(13E)-1-hydroxydocos-13-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GD3 (d18:1/22:1(13Z)) $$$$