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0 0 0 0 5.0013 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2106 22.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3676 22.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 21.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2729 21.3332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3052 21.8219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6157 20.8445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 19.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1783 20.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7261 20.3664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2199 20.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2848 19.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 7 2 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 18 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 19 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 1 0 0 0 0 38 36 2 0 0 0 0 39 37 1 0 0 0 0 48 3 1 4 0 0 0 49 4 1 4 0 0 0 50 5 1 4 0 0 0 51 47 1 0 0 0 0 52 38 1 0 0 0 0 52 51 1 0 0 0 0 53 40 1 0 0 0 0 54 41 1 0 0 0 0 55 42 1 0 0 0 0 56 43 1 1 0 0 0 57 44 1 0 0 0 0 58 45 1 6 0 0 0 59 46 1 1 0 0 0 60 39 1 0 0 0 0 61 53 1 0 0 0 0 62 54 1 0 0 0 0 64 55 1 0 0 0 0 65 56 1 0 0 0 0 66 57 1 0 0 0 0 67 63 1 0 0 0 0 67 65 1 0 0 0 0 69 68 1 0 0 0 0 71 58 1 0 0 0 0 71 68 1 0 0 0 0 72 59 1 0 0 0 0 73 61 1 0 0 0 0 73 64 1 0 0 0 0 74 62 1 0 0 0 0 74 66 1 0 0 0 0 75 70 1 0 0 0 0 75 72 1 0 0 0 0 76 63 1 0 0 0 0 77 69 1 0 0 0 0 78 70 1 0 0 0 0 81 40 1 0 0 0 0 81 79 1 6 0 0 0 82 41 1 0 0 0 0 82 80 1 6 0 0 0 83 48 2 0 0 0 0 61 83 1 1 0 0 0 84 49 2 0 0 0 0 62 84 1 1 0 0 0 85 50 2 0 0 0 0 63 85 1 6 0 0 0 51 86 1 6 0 0 0 86 60 2 0 0 0 0 87 42 1 0 0 0 0 88 43 1 0 0 0 0 89 44 1 0 0 0 0 90 45 1 0 0 0 0 91 46 1 0 0 0 0 92 48 1 0 0 0 0 93 49 1 0 0 0 0 94 50 1 0 0 0 0 52 95 1 6 0 0 0 53 96 1 1 0 0 0 54 97 1 1 0 0 0 55 98 1 1 0 0 0 60 99 1 4 0 0 0 64100 1 6 0 0 0 65101 1 1 0 0 0 66102 1 6 0 0 0 67103 1 6 0 0 0 68104 1 6 0 0 0 69105 1 1 0 0 0 70106 1 1 0 0 0 107 79 2 0 0 0 0 108 79 1 0 0 0 0 109 80 2 0 0 0 0 110 80 1 0 0 0 0 111 47 1 0 0 0 0 77111 1 6 0 0 0 112 56 1 0 0 0 0 112 76 1 0 0 0 0 113 58 1 0 0 0 0 113 77 1 0 0 0 0 114 59 1 0 0 0 0 114 78 1 0 0 0 0 71115 1 6 0 0 0 78115 1 1 0 0 0 72116 1 1 0 0 0 76116 1 1 0 0 0 57117 1 1 0 0 0 81117 1 1 0 0 0 118 73 1 0 0 0 0 118 81 1 0 0 0 0 119 74 1 0 0 0 0 119 82 1 0 0 0 0 75120 1 1 0 0 0 82120 1 1 0 0 0 121 36 1 0 0 0 0 122 38 1 0 0 0 0 51123 1 6 0 0 0 52124 1 1 0 0 0 53125 1 6 0 0 0 54126 1 6 0 0 0 55127 1 1 0 0 0 56128 1 6 0 0 0 57129 1 1 0 0 0 58130 1 1 0 0 0 59131 1 6 0 0 0 61132 1 1 0 0 0 62133 1 1 0 0 0 63134 1 1 0 0 0 64135 1 1 0 0 0 65136 1 6 0 0 0 66137 1 1 0 0 0 67138 1 6 0 0 0 68139 1 1 0 0 0 69140 1 6 0 0 0 70141 1 1 0 0 0 71142 1 6 0 0 0 72143 1 6 0 0 0 144 73 1 0 0 0 0 145 74 1 0 0 0 0 75146 1 6 0 0 0 76147 1 6 0 0 0 77148 1 1 0 0 0 78149 1 6 0 0 0 M END > CHEM035789 > chemdb > [H]C(CCCCCCCCCCCCC)=C([H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])N=C(C)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)N=C(O)CCCCCCCCCCCCCCCCCCCCC > InChI=1S/C82H146N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(99)86-51(52(95)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-111-77-69(105)68(104)71(58(45-90)113-77)115-78-70(106)75(72(59(46-91)114-78)116-76-63(85-50(5)94)67(103)65(101)56(43-88)112-76)120-82(80(109)110)41-54(97)62(84-49(4)93)74(119-82)66(102)57(44-89)117-81(79(107)108)40-53(96)61(83-48(3)92)73(118-81)64(100)55(98)42-87/h36,38,51-59,61-78,87-91,95-98,100-106H,6-35,37,39-47H2,1-5H3,(H,83,92)(H,84,93)(H,85,94)(H,86,99)(H,107,108)(H,109,110)/b38-36-/t51-,52+,53-,54-,55+,56+,57+,58+,59+,61+,62+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72-,73?,74?,75+,76-,77+,78-,81+,82-/m0/s1 > VFVUMOKIAXYQDI-ADBZVZQRSA-N > C82H146N4O34 > 1732.064 > 1730.981847797 > 38 > 266 > 189.73504710708588 > 0 > 22 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxydocosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(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 > 2.82 > 5.547886238490507 > -4.68 > 1 > 5 > -2 > 3.1922810254659035 > 2.685618605458814 > 2.188780509429526 > 620.9400000000003 > 424.35229999999956 > 60 > 0 > 3.63e-02 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxydocosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(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 GD2 (d18:1/22:0) $$$$