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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 1 0 0 0 0 39 37 1 0 0 0 0 49 3 1 0 0 0 0 49 40 1 0 0 0 0 50 4 1 4 0 0 0 51 5 1 4 0 0 0 52 40 1 6 0 0 0 53 48 1 0 0 0 0 54 38 1 0 0 0 0 54 53 1 0 0 0 0 55 41 1 0 0 0 0 56 42 1 0 0 0 0 57 43 1 0 0 0 0 58 44 1 1 0 0 0 59 45 1 0 0 0 0 60 46 1 6 0 0 0 61 47 1 1 0 0 0 62 39 1 0 0 0 0 63 55 1 0 0 0 0 64 56 1 0 0 0 0 65 52 1 0 0 0 0 66 57 1 0 0 0 0 67 58 1 0 0 0 0 67 65 1 0 0 0 0 68 59 1 0 0 0 0 70 69 1 0 0 0 0 72 60 1 0 0 0 0 72 69 1 0 0 0 0 73 61 1 0 0 0 0 74 63 1 0 0 0 0 74 66 1 0 0 0 0 75 64 1 0 0 0 0 75 68 1 0 0 0 0 76 71 1 0 0 0 0 76 73 1 0 0 0 0 77 52 1 0 0 0 0 78 70 1 0 0 0 0 79 71 1 0 0 0 0 82 41 1 0 0 0 0 82 80 1 6 0 0 0 83 42 1 0 0 0 0 83 81 1 6 0 0 0 84 50 2 0 0 0 0 63 84 1 1 0 0 0 85 51 2 0 0 0 0 64 85 1 1 0 0 0 53 86 1 6 0 0 0 86 62 2 0 0 0 0 87 43 1 0 0 0 0 88 44 1 0 0 0 0 89 45 1 0 0 0 0 90 46 1 0 0 0 0 91 47 1 0 0 0 0 92 49 2 0 0 0 0 93 50 1 0 0 0 0 94 51 1 0 0 0 0 54 95 1 1 0 0 0 55 96 1 1 0 0 0 56 97 1 1 0 0 0 57 98 1 1 0 0 0 62 99 1 4 0 0 0 65100 1 1 0 0 0 66101 1 6 0 0 0 67102 1 6 0 0 0 68103 1 6 0 0 0 69104 1 6 0 0 0 70105 1 1 0 0 0 71106 1 1 0 0 0 107 80 2 0 0 0 0 108 80 1 0 0 0 0 109 81 2 0 0 0 0 110 81 1 0 0 0 0 111 48 1 0 0 0 0 78111 1 6 0 0 0 112 58 1 0 0 0 0 112 77 1 0 0 0 0 113 60 1 0 0 0 0 113 78 1 0 0 0 0 114 61 1 0 0 0 0 114 79 1 0 0 0 0 72115 1 6 0 0 0 79115 1 1 0 0 0 73116 1 1 0 0 0 77116 1 1 0 0 0 59117 1 1 0 0 0 82117 1 1 0 0 0 118 74 1 0 0 0 0 118 82 1 0 0 0 0 119 75 1 0 0 0 0 119 83 1 0 0 0 0 76120 1 1 0 0 0 83120 1 1 0 0 0 52121 1 1 0 0 0 53122 1 6 0 0 0 54123 1 6 0 0 0 55124 1 6 0 0 0 56125 1 6 0 0 0 57126 1 1 0 0 0 58127 1 6 0 0 0 59128 1 1 0 0 0 60129 1 1 0 0 0 61130 1 6 0 0 0 63131 1 1 0 0 0 64132 1 1 0 0 0 65133 1 6 0 0 0 66134 1 1 0 0 0 67135 1 6 0 0 0 68136 1 1 0 0 0 69137 1 1 0 0 0 70138 1 6 0 0 0 71139 1 1 0 0 0 72140 1 6 0 0 0 73141 1 6 0 0 0 142 74 1 0 0 0 0 143 75 1 0 0 0 0 76144 1 6 0 0 0 77145 1 6 0 0 0 78146 1 1 0 0 0 79147 1 6 0 0 0 M END > CHEM040515 > chemdb > [H][C@@](O)(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]([H])(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(N=C(O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)CCCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O > InChI=1S/C83H149N3O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(99)86-53(54(95)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-111-78-70(105)69(104)72(60(46-90)113-78)115-79-71(106)76(73(61(47-91)114-79)116-77-52(40-49(3)92)65(100)67(102)58(44-88)112-77)120-83(81(109)110)42-56(97)64(85-51(5)94)75(119-83)68(103)59(45-89)117-82(80(107)108)41-55(96)63(84-50(4)93)74(118-82)66(101)57(98)43-87/h52-61,63-79,87-91,95-98,100-106H,6-48H2,1-5H3,(H,84,93)(H,85,94)(H,86,99)(H,107,108)(H,109,110)/t52-,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+,82-,83+/m1/s1 > VSJYTQQHASEDGJ-UHFFFAOYSA-N > C83H149N3O34 > 1733.092 > 1732.00224889 > 37 > 269 > 191.7338027459391 > 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)-3-hydroxy-2-[(1-hydroxydocosylidene)amino]octadecyl]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 > 2.68 > 5.842753184931742 > -4.65 > 1 > 5 > -2 > 3.249099938041589 > 2.2559214034286774 > 2.7525158057434282 > 605.4200000000003 > 424.69669999999957 > 62 > 0 > 3.87e-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-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxydocosylidene)amino]octadecyl]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 (d18:0/22:0) $$$$