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0 0 0 23.5775 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4770 11.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9732 8.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 7.0125 0.0000 C 0 0 0 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9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8197 10.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9126 9.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2554 9.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0073 10.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5982 8.8788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 9.9000 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 17.8618 8.6625 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 17.8618 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3344 9.9292 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 16.4328 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6204 10.1692 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 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 23 21 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 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 2 0 0 0 0 34 32 1 0 0 0 0 42 3 1 4 0 0 0 43 4 1 4 0 0 0 44 41 1 0 0 0 0 45 33 1 0 0 0 0 45 44 1 0 0 0 0 46 35 1 0 0 0 0 47 36 1 0 0 0 0 48 37 1 1 0 0 0 49 38 1 1 0 0 0 50 39 1 6 0 0 0 51 40 1 1 0 0 0 52 34 1 0 0 0 0 53 46 1 0 0 0 0 55 47 1 0 0 0 0 56 48 1 0 0 0 0 57 49 1 0 0 0 0 58 56 1 0 0 0 0 60 58 1 0 0 0 0 61 59 1 0 0 0 0 63 50 1 0 0 0 0 63 59 1 0 0 0 0 64 51 1 0 0 0 0 65 54 1 0 0 0 0 65 57 1 0 0 0 0 66 53 1 0 0 0 0 66 55 1 6 0 0 0 67 62 1 0 0 0 0 67 64 1 0 0 0 0 68 54 1 0 0 0 0 69 61 1 0 0 0 0 70 60 1 0 0 0 0 71 62 1 0 0 0 0 73 35 1 0 0 0 0 73 72 1 6 0 0 0 74 42 2 0 0 0 0 53 74 1 1 0 0 0 75 43 2 0 0 0 0 54 75 1 6 0 0 0 76 44 1 4 0 0 0 76 52 2 0 0 0 0 77 36 1 0 0 0 0 78 37 1 0 0 0 0 79 38 1 0 0 0 0 80 39 1 0 0 0 0 81 40 1 0 0 0 0 82 42 1 0 0 0 0 83 43 1 0 0 0 0 84 45 1 0 0 0 0 46 85 1 1 0 0 0 86 47 1 0 0 0 0 87 52 1 0 0 0 0 88 55 1 0 0 0 0 56 89 1 1 0 0 0 57 90 1 1 0 0 0 58 91 1 6 0 0 0 59 92 1 6 0 0 0 60 93 1 6 0 0 0 61 94 1 1 0 0 0 62 95 1 1 0 0 0 96 72 2 0 0 0 0 97 72 1 0 0 0 0 98 41 1 0 0 0 0 69 98 1 6 0 0 0 99 49 1 0 0 0 0 99 68 1 0 0 0 0 100 48 1 0 0 0 0 100 70 1 0 0 0 0 101 50 1 0 0 0 0 101 69 1 0 0 0 0 102 51 1 0 0 0 0 102 71 1 0 0 0 0 63103 1 6 0 0 0 71103 1 1 0 0 0 64104 1 1 0 0 0 68104 1 1 0 0 0 65105 1 6 0 0 0 70105 1 1 0 0 0 106 66 1 0 0 0 0 106 73 1 0 0 0 0 67107 1 1 0 0 0 73107 1 1 0 0 0 108 31 1 0 0 0 0 109 33 1 0 0 0 0 110 44 1 0 0 0 0 111 45 1 0 0 0 0 46112 1 6 0 0 0 113 47 1 0 0 0 0 48114 1 6 0 0 0 49115 1 6 0 0 0 50116 1 1 0 0 0 51117 1 6 0 0 0 53118 1 1 0 0 0 54119 1 1 0 0 0 120 55 1 0 0 0 0 56121 1 6 0 0 0 57122 1 6 0 0 0 58123 1 6 0 0 0 59124 1 1 0 0 0 60125 1 1 0 0 0 61126 1 6 0 0 0 62127 1 1 0 0 0 63128 1 6 0 0 0 64129 1 6 0 0 0 65130 1 6 0 0 0 66131 1 1 0 0 0 67132 1 6 0 0 0 68133 1 6 0 0 0 69134 1 1 0 0 0 70135 1 6 0 0 0 71136 1 6 0 0 0 M END > FDB097529 > foodb > [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@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([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])(O)CO)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCC > InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44?,45?,46-,47?,48+,49+,50+,51+,53+,54+,55?,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66-,67+,68-,69+,70-,71-,73-/m0/s1 > QPJBWNIQKHGLAU-BVLUPYCXSA-N > C73H131N3O31 > 1546.841 > 1545.87665445 > 34 > 238 > 170.4405954580253 > 0 > 20 > 0 > 0 > (2S,4S,5R,6S)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(4E)-3-hydroxy-2-[(1-hydroxyoctadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid > 2.67 > 3.8411654960684314 > -4.39 > 1 > 5 > -1 > 5.094930441248309 > 2.98089859967372 > 2.3674625567751324 > 551.0500000000003 > 377.5685999999996 > 52 > 0 > 6.28e-02 g/l > (2S,4S,5R,6S)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(4E)-3-hydroxy-2-[(1-hydroxyoctadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid > 0 > FDB097529 > Monosialoganglioside GM1 $$$$