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6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2347 1.6938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 2.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 0.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 2.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 1.6208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 1.3808 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 17 1 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 22 19 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 2 0 0 0 0 30 28 1 0 0 0 0 39 3 1 0 0 0 0 39 31 1 0 0 0 0 40 4 1 4 0 0 0 41 31 1 6 0 0 0 42 38 1 0 0 0 0 43 29 1 0 0 0 0 43 42 1 0 0 0 0 44 32 1 0 0 0 0 45 33 1 0 0 0 0 46 34 1 1 0 0 0 47 35 1 1 0 0 0 48 36 1 6 0 0 0 49 37 1 1 0 0 0 50 30 1 0 0 0 0 51 44 1 0 0 0 0 52 45 1 0 0 0 0 53 46 1 0 0 0 0 54 47 1 0 0 0 0 55 53 1 0 0 0 0 57 55 1 0 0 0 0 58 56 1 0 0 0 0 60 41 1 0 0 0 0 60 54 1 0 0 0 0 61 48 1 0 0 0 0 61 56 1 0 0 0 0 62 49 1 0 0 0 0 63 51 1 0 0 0 0 63 52 1 0 0 0 0 64 59 1 0 0 0 0 64 62 1 0 0 0 0 65 41 1 0 0 0 0 66 58 1 0 0 0 0 67 57 1 0 0 0 0 68 59 1 0 0 0 0 70 32 1 0 0 0 0 70 69 1 6 0 0 0 71 40 2 0 0 0 0 51 71 1 1 0 0 0 42 72 1 1 0 0 0 72 50 2 0 0 0 0 73 33 1 0 0 0 0 74 34 1 0 0 0 0 75 35 1 0 0 0 0 76 36 1 0 0 0 0 77 37 1 0 0 0 0 78 39 2 0 0 0 0 79 40 1 0 0 0 0 43 80 1 1 0 0 0 44 81 1 1 0 0 0 45 82 1 6 0 0 0 50 83 1 4 0 0 0 52 84 1 1 0 0 0 53 85 1 1 0 0 0 54 86 1 1 0 0 0 55 87 1 1 0 0 0 56 88 1 6 0 0 0 57 89 1 1 0 0 0 58 90 1 1 0 0 0 59 91 1 1 0 0 0 92 69 2 0 0 0 0 93 69 1 0 0 0 0 94 38 1 0 0 0 0 66 94 1 6 0 0 0 95 47 1 0 0 0 0 95 65 1 0 0 0 0 96 46 1 0 0 0 0 96 67 1 0 0 0 0 97 48 1 0 0 0 0 97 66 1 0 0 0 0 98 49 1 0 0 0 0 98 68 1 0 0 0 0 60 99 1 6 0 0 0 67 99 1 1 0 0 0 61100 1 6 0 0 0 68100 1 1 0 0 0 62101 1 1 0 0 0 65101 1 1 0 0 0 102 63 1 0 0 0 0 102 70 1 0 0 0 0 64103 1 1 0 0 0 70103 1 1 0 0 0 104 27 1 0 0 0 0 105 29 1 0 0 0 0 41106 1 1 0 0 0 42107 1 1 0 0 0 43108 1 6 0 0 0 44109 1 6 0 0 0 45110 1 6 0 0 0 46111 1 6 0 0 0 47112 1 6 0 0 0 48113 1 1 0 0 0 49114 1 6 0 0 0 51115 1 1 0 0 0 52116 1 1 0 0 0 53117 1 6 0 0 0 54118 1 6 0 0 0 55119 1 6 0 0 0 56120 1 1 0 0 0 57121 1 1 0 0 0 58122 1 6 0 0 0 59123 1 1 0 0 0 60124 1 6 0 0 0 61125 1 6 0 0 0 62126 1 6 0 0 0 127 63 1 0 0 0 0 64128 1 6 0 0 0 65129 1 6 0 0 0 66130 1 1 0 0 0 67131 1 6 0 0 0 68132 1 6 0 0 0 M END > CHEM040557 > 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@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([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])(O)CO)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCCCCCCC > InChI=1S/C70H124N2O31/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-43(80)42(72-50(83)30-28-26-24-22-19-16-14-12-10-8-6-2)38-94-66-58(90)56(88)61(48(36-76)97-66)100-68-59(91)64(103-70(69(92)93)32-44(81)51(71-40(4)79)63(102-70)52(84)45(82)33-73)62(49(37-77)98-68)101-65-41(31-39(3)78)60(54(86)47(35-75)95-65)99-67-57(89)55(87)53(85)46(34-74)96-67/h27,29,41-49,51-68,73-77,80-82,84-91H,5-26,28,30-38H2,1-4H3,(H,71,79)(H,72,83)(H,92,93)/b29-27-/t41-,42+,43-,44+,45-,46-,47-,48-,49-,51-,52-,53+,54+,55+,56-,57-,58-,59-,60-,61-,62+,63?,64-,65+,66-,67+,68+,70+/m1/s1 > ZOILLGXBGMZIFX-UCTCSNNFSA-N > C70H124N2O31 > 1489.745 > 1488.818805221 > 33 > 227 > 160.6548322156116 > 0 > 19 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(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}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-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-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 1.91 > 2.258742857939303 > -3.99 > 1 > 5 > -1 > 5.3492374791891155 > 3.050596893045607 > 2.490716057522928 > 535.5300000000003 > 360.4715999999996 > 49 > 0 > 1.52e-01 g/l > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(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}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-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-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GM1 (d18:1/14:0) $$$$