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1 0 0 0 0 20 17 1 0 0 0 0 21 19 1 0 0 0 0 22 21 1 0 0 0 0 23 20 1 0 0 0 0 24 22 1 0 0 0 0 25 23 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 2 0 0 0 0 31 29 1 0 0 0 0 41 3 1 0 0 0 0 41 32 1 0 0 0 0 42 4 1 4 0 0 0 43 5 1 4 0 0 0 44 32 1 6 0 0 0 45 40 1 0 0 0 0 46 30 1 0 0 0 0 46 45 1 0 0 0 0 47 33 1 0 0 0 0 48 34 1 0 0 0 0 49 35 1 0 0 0 0 50 36 1 1 0 0 0 51 37 1 0 0 0 0 52 38 1 6 0 0 0 53 39 1 1 0 0 0 54 31 1 0 0 0 0 55 47 1 0 0 0 0 56 48 1 0 0 0 0 57 44 1 0 0 0 0 58 49 1 0 0 0 0 59 50 1 0 0 0 0 59 57 1 0 0 0 0 60 51 1 0 0 0 0 62 61 1 0 0 0 0 64 52 1 0 0 0 0 64 61 1 0 0 0 0 65 53 1 0 0 0 0 66 55 1 0 0 0 0 66 58 1 0 0 0 0 67 56 1 0 0 0 0 67 60 1 0 0 0 0 68 63 1 0 0 0 0 68 65 1 0 0 0 0 69 44 1 0 0 0 0 70 62 1 0 0 0 0 71 63 1 0 0 0 0 74 33 1 0 0 0 0 74 72 1 6 0 0 0 75 34 1 0 0 0 0 75 73 1 6 0 0 0 76 42 2 0 0 0 0 55 76 1 1 0 0 0 77 43 2 0 0 0 0 56 77 1 1 0 0 0 45 78 1 1 0 0 0 78 54 2 0 0 0 0 79 35 1 0 0 0 0 80 36 1 0 0 0 0 81 37 1 0 0 0 0 82 38 1 0 0 0 0 83 39 1 0 0 0 0 84 41 2 0 0 0 0 85 42 1 0 0 0 0 86 43 1 0 0 0 0 46 87 1 1 0 0 0 47 88 1 1 0 0 0 48 89 1 1 0 0 0 49 90 1 1 0 0 0 54 91 1 4 0 0 0 57 92 1 1 0 0 0 58 93 1 6 0 0 0 59 94 1 6 0 0 0 60 95 1 6 0 0 0 61 96 1 6 0 0 0 62 97 1 1 0 0 0 63 98 1 1 0 0 0 99 72 2 0 0 0 0 100 72 1 0 0 0 0 101 73 2 0 0 0 0 102 73 1 0 0 0 0 103 40 1 0 0 0 0 70103 1 6 0 0 0 104 50 1 0 0 0 0 104 69 1 0 0 0 0 105 52 1 0 0 0 0 105 70 1 0 0 0 0 106 53 1 0 0 0 0 106 71 1 0 0 0 0 64107 1 6 0 0 0 71107 1 1 0 0 0 65108 1 1 0 0 0 69108 1 1 0 0 0 51109 1 1 0 0 0 74109 1 1 0 0 0 110 66 1 0 0 0 0 110 74 1 0 0 0 0 111 67 1 0 0 0 0 111 75 1 0 0 0 0 68112 1 1 0 0 0 75112 1 1 0 0 0 113 28 1 0 0 0 0 114 30 1 0 0 0 0 44115 1 1 0 0 0 45116 1 1 0 0 0 46117 1 6 0 0 0 47118 1 6 0 0 0 48119 1 6 0 0 0 49120 1 1 0 0 0 50121 1 6 0 0 0 51122 1 1 0 0 0 52123 1 1 0 0 0 53124 1 6 0 0 0 55125 1 1 0 0 0 56126 1 1 0 0 0 57127 1 6 0 0 0 58128 1 1 0 0 0 59129 1 6 0 0 0 60130 1 1 0 0 0 61131 1 1 0 0 0 62132 1 6 0 0 0 63133 1 1 0 0 0 64134 1 6 0 0 0 65135 1 6 0 0 0 136 66 1 0 0 0 0 137 67 1 0 0 0 0 68138 1 6 0 0 0 69139 1 6 0 0 0 70140 1 1 0 0 0 71141 1 6 0 0 0 M END > CHEM040522 > 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])CC(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)CCCCCCCCCCCCC > InChI=1S/C75H131N3O34/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-46(87)45(78-54(91)31-29-27-25-23-20-17-15-13-11-9-7-2)40-103-70-62(97)61(96)64(52(38-82)105-70)107-71-63(98)68(65(53(39-83)106-71)108-69-44(32-41(3)84)57(92)59(94)50(36-80)104-69)112-75(73(101)102)34-48(89)56(77-43(5)86)67(111-75)60(95)51(37-81)109-74(72(99)100)33-47(88)55(76-42(4)85)66(110-74)58(93)49(90)35-79/h28,30,44-53,55-71,79-83,87-90,92-98H,6-27,29,31-40H2,1-5H3,(H,76,85)(H,77,86)(H,78,91)(H,99,100)(H,101,102)/b30-28-/t44-,45+,46-,47+,48+,49-,50-,51-,52-,53-,55-,56-,57-,58-,59+,60-,61-,62-,63-,64-,65+,66?,67?,68-,69+,70-,71+,74-,75+/m1/s1 > IJBAVPGSRQVGSP-HYOGKJQXSA-N > C75H131N3O34 > 1618.86 > 1617.86139831 > 37 > 243 > 173.1470889225618 > 0 > 21 > 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-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxytetradecylidene)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 > 1.50 > 2.1968317919929587 > -4.13 > 1 > 5 > -2 > 3.211066562528773 > 2.702244662007754 > 2.2049591041437053 > 605.4200000000003 > 388.8512999999996 > 53 > 0 > 1.20e-01 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-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxytetradecylidene)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 (d18:1/14:0) $$$$