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C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0429 0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6562 -9.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 -8.4106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0953 -9.6043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2686 -10.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 -10.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 -13.5899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 -13.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 -14.4865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 -15.5464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 -14.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8748 -13.2386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 -13.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 -12.5068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 -15.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 -15.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 -15.0552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 -13.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 -10.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 -11.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5600 -11.6189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6254 -11.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 -10.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 -9.8017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7217 -11.0214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 -8.0676 0.0000 H 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 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 27 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 6 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 6 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 1 0 0 0 38 37 1 1 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 1 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 1 0 0 0 45 44 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 6 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 6 0 0 0 50 52 1 0 0 0 0 52 53 1 6 0 0 0 52 54 1 0 0 0 0 45 54 1 0 0 0 0 54 55 1 1 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 43 59 1 0 0 0 0 59 60 1 1 0 0 0 61 60 1 1 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 1 0 0 0 63 65 1 0 0 0 0 65 66 1 6 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 65 70 1 0 0 0 0 70 71 1 0 0 0 0 61 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 1 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 74 77 1 6 0 0 0 78 77 1 6 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 6 0 0 0 80 82 1 0 0 0 0 82 83 1 1 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 2 0 0 0 0 82 87 1 0 0 0 0 87 88 1 0 0 0 0 78 88 1 0 0 0 0 87 89 1 0 0 0 0 89 90 1 6 0 0 0 89 91 1 0 0 0 0 91 92 1 6 0 0 0 91 93 1 0 0 0 0 93 94 1 0 0 0 0 78 95 1 1 0 0 0 95 96 1 0 0 0 0 95 97 2 0 0 0 0 61 98 1 6 0 0 0 98 99 1 0 0 0 0 98100 2 0 0 0 0 59101 1 0 0 0 0 38101 1 0 0 0 0 101102 1 6 0 0 0 36103 1 0 0 0 0 103104 1 1 0 0 0 103105 1 0 0 0 0 31105 1 0 0 0 0 105106 1 1 0 0 0 28107 1 0 0 0 0 107108 1 1 0 0 0 107109 1 0 0 0 0 109110 2 0 0 0 0 110111 1 4 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 28124 1 1 0 0 0 31125 1 1 0 0 0 33126 1 1 0 0 0 36127 1 6 0 0 0 38128 1 6 0 0 0 40129 1 6 0 0 0 43130 1 6 0 0 0 45131 1 1 0 0 0 47132 1 1 0 0 0 50133 1 1 0 0 0 52134 1 1 0 0 0 54135 1 6 0 0 0 59136 1 6 0 0 0 63137 1 6 0 0 0 65138 1 1 0 0 0 72139 1 6 0 0 0 74140 1 1 0 0 0 80141 1 1 0 0 0 82142 1 6 0 0 0 89143 1 6 0 0 0 91144 1 1 0 0 0 101145 1 1 0 0 0 103146 1 1 0 0 0 105147 1 6 0 0 0 107148 1 6 0 0 0 M END > FDB023523 > foodb > [H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[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])NC(C)=O)C(O)=O)C(O)=O > InChI=1S/C85H152N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-63(102)89-54(55(98)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2)50-114-80-72(108)71(107)74(61(48-93)116-80)118-81-73(109)78(75(62(49-94)117-81)119-79-66(88-53(5)97)70(106)68(104)59(46-91)115-79)123-85(83(112)113)44-57(100)65(87-52(4)96)77(122-85)69(105)60(47-92)120-84(82(110)111)43-56(99)64(86-51(3)95)76(121-84)67(103)58(101)45-90/h39,41,54-62,64-81,90-94,98-101,103-109H,6-38,40,42-50H2,1-5H3,(H,86,95)(H,87,96)(H,88,97)(H,89,102)(H,110,111)(H,112,113)/t54-,55+,56-,57-,58+,59+,60+,61+,62+,64+,65+,66+,67+,68-,69+,70+,71+,72+,73+,74+,75-,76?,77?,78+,79-,80+,81-,84+,85-/m0/s1 > JBVRGVXYPMEGLV-MOHVIDLJSA-N > C85H152N4O34 > 1774.1228 > 1773.028798032 > 34 > 275 > 196.41945697062528 > 0 > 22 > 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-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 2.64 > 4.461463104666667 > -4.38 > 1 > 5 > -2 > 3.118054003223601 > 2.4492356253686416 > -3.685478687168658 > 606.9800000000002 > 436.0684999999998 > 63 > 0 > 7.46e-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-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-pentacosanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid > 0 > FDB023523 > Ganglioside GD2 (d18:1/25:0) $$$$