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0 0 0 0 0 0 0 0 0 14.3416 11.5062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1473 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1473 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8618 9.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6237 12.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8618 7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1473 10.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2487 13.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2810 12.7702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7772 9.9558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9382 13.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8453 14.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9988 11.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8719 10.8743 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 16.4328 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9665 14.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0611 13.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4362 12.4248 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 17.1473 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5631 13.5455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0594 10.7310 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 18.5762 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8113 12.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1591 11.3954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0148 12.3199 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 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 17.8618 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9059 13.0567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0203 11.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 4 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 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 13 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 2 0 0 0 0 27 25 1 0 0 0 0 33 3 1 4 0 0 0 34 32 1 0 0 0 0 35 26 1 0 0 0 0 35 34 1 0 0 0 0 36 28 1 0 0 0 0 37 29 1 0 0 0 0 38 30 1 1 0 0 0 39 31 1 1 0 0 0 40 27 1 0 0 0 0 41 36 1 0 0 0 0 42 37 1 0 0 0 0 43 38 1 0 0 0 0 45 44 1 0 0 0 0 47 39 1 0 0 0 0 47 44 1 0 0 0 0 48 41 1 0 0 0 0 48 42 1 0 0 0 0 49 43 1 0 0 0 0 49 46 1 0 0 0 0 50 45 1 0 0 0 0 51 46 1 0 0 0 0 53 28 1 0 0 0 0 53 52 1 6 0 0 0 54 33 2 0 0 0 0 41 54 1 6 0 0 0 34 55 1 1 0 0 0 55 40 2 0 0 0 0 56 29 1 0 0 0 0 57 30 1 0 0 0 0 58 31 1 0 0 0 0 59 33 1 0 0 0 0 35 60 1 6 0 0 0 36 61 1 1 0 0 0 37 62 1 6 0 0 0 40 63 1 4 0 0 0 42 64 1 6 0 0 0 43 65 1 6 0 0 0 44 66 1 1 0 0 0 67 45 1 0 0 0 0 46 68 1 1 0 0 0 69 52 2 0 0 0 0 70 52 1 0 0 0 0 71 32 1 0 0 0 0 50 71 1 1 0 0 0 72 38 1 0 0 0 0 72 51 1 0 0 0 0 73 39 1 0 0 0 0 73 50 1 0 0 0 0 47 74 1 1 0 0 0 51 74 1 6 0 0 0 75 48 1 0 0 0 0 75 53 1 0 0 0 0 49 76 1 1 0 0 0 53 76 1 1 0 0 0 77 24 1 0 0 0 0 78 26 1 0 0 0 0 34 79 1 1 0 0 0 35 80 1 6 0 0 0 36 81 1 6 0 0 0 37 82 1 6 0 0 0 38 83 1 1 0 0 0 39 84 1 6 0 0 0 41 85 1 1 0 0 0 42 86 1 1 0 0 0 43 87 1 1 0 0 0 44 88 1 6 0 0 0 89 45 1 0 0 0 0 46 90 1 6 0 0 0 47 91 1 1 0 0 0 92 48 1 0 0 0 0 49 93 1 1 0 0 0 50 94 1 6 0 0 0 51 95 1 1 0 0 0 M END > CHEM035725 > 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@]([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)C1([H])O)N=C(O)CCCCCCCCCCC > InChI=1S/C53H96N2O21/c1-4-6-8-10-12-14-15-16-17-19-20-22-24-26-35(60)34(55-40(63)27-25-23-21-18-13-11-9-7-5-2)32-71-50-45(67)44(66)47(39(31-58)73-50)74-51-46(68)49(43(65)38(30-57)72-51)76-53(52(69)70)28-36(61)41(54-33(3)59)48(75-53)42(64)37(62)29-56/h24,26,34-39,41-51,56-58,60-62,64-68H,4-23,25,27-32H2,1-3H3,(H,54,59)(H,55,63)(H,69,70)/b26-24-/t34-,35+,36-,37+,38+,39+,41+,42+,43-,44+,45?,46+,47+,48?,49-,50+,51-,53-/m0/s1 > WWDJRYLWFWMNJE-HMTBCUDJSA-N > C53H96N2O21 > 1097.344 > 1096.650558119 > 23 > 172 > 121.90878850450338 > 0 > 14 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxydodecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 2.91 > 4.18588516161092 > -4.36 > 1 > 3 > -1 > 5.349564611584274 > 3.0638042350267387 > 2.50895711689865 > 380.3900000000001 > 273.51300000000003 > 39 > 0 > 4.76e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxydodecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-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 GM3 (d18:1/12:0) $$$$