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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 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 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 2 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 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 18 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 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 40 1 0 0 0 0 49 3 1 4 0 0 0 50 4 1 4 0 0 0 51 48 1 0 0 0 0 52 41 1 0 0 0 0 52 51 1 0 0 0 0 53 43 1 0 0 0 0 54 44 1 0 0 0 0 55 45 1 1 0 0 0 56 46 1 6 0 0 0 57 47 1 1 0 0 0 58 42 1 0 0 0 0 59 53 1 0 0 0 0 61 54 1 0 0 0 0 62 55 1 0 0 0 0 63 60 1 0 0 0 0 63 62 1 0 0 0 0 65 64 1 0 0 0 0 67 56 1 0 0 0 0 67 64 1 0 0 0 0 68 57 1 0 0 0 0 69 59 1 0 0 0 0 69 61 1 0 0 0 0 70 66 1 0 0 0 0 70 68 1 0 0 0 0 71 60 1 0 0 0 0 72 65 1 0 0 0 0 73 66 1 0 0 0 0 75 43 1 0 0 0 0 75 74 1 6 0 0 0 76 49 2 0 0 0 0 59 76 1 1 0 0 0 77 50 2 0 0 0 0 60 77 1 6 0 0 0 51 78 1 6 0 0 0 78 58 2 0 0 0 0 79 44 1 0 0 0 0 80 45 1 0 0 0 0 81 46 1 0 0 0 0 82 47 1 0 0 0 0 83 49 1 0 0 0 0 84 50 1 0 0 0 0 52 85 1 1 0 0 0 53 86 1 1 0 0 0 54 87 1 1 0 0 0 58 88 1 4 0 0 0 61 89 1 6 0 0 0 62 90 1 1 0 0 0 63 91 1 6 0 0 0 64 92 1 6 0 0 0 65 93 1 1 0 0 0 66 94 1 1 0 0 0 95 74 2 0 0 0 0 96 74 1 0 0 0 0 97 48 1 0 0 0 0 72 97 1 6 0 0 0 98 55 1 0 0 0 0 98 71 1 0 0 0 0 99 56 1 0 0 0 0 99 72 1 0 0 0 0 100 57 1 0 0 0 0 100 73 1 0 0 0 0 67101 1 6 0 0 0 73101 1 1 0 0 0 68102 1 1 0 0 0 71102 1 1 0 0 0 103 69 1 0 0 0 0 103 75 1 0 0 0 0 70104 1 1 0 0 0 75104 1 1 0 0 0 105 19 1 0 0 0 0 106 20 1 0 0 0 0 107 39 1 0 0 0 0 108 41 1 0 0 0 0 51109 1 6 0 0 0 52110 1 1 0 0 0 53111 1 6 0 0 0 54112 1 1 0 0 0 55113 1 6 0 0 0 56114 1 1 0 0 0 57115 1 6 0 0 0 59116 1 1 0 0 0 60117 1 1 0 0 0 61118 1 1 0 0 0 62119 1 6 0 0 0 63120 1 6 0 0 0 64121 1 1 0 0 0 65122 1 6 0 0 0 66123 1 1 0 0 0 67124 1 6 0 0 0 68125 1 6 0 0 0 126 69 1 0 0 0 0 70127 1 6 0 0 0 71128 1 6 0 0 0 72129 1 1 0 0 0 73130 1 6 0 0 0 M END > CHEM035802 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCCCC(O)=N[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@@]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)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC > InChI=1S/C75H135N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(88)78-51(52(85)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-97-72-65(93)64(92)67(56(46-81)99-72)101-73-66(94)70(68(57(47-82)100-73)102-71-60(77-50(4)84)63(91)62(90)55(45-80)98-71)104-75(74(95)96)43-53(86)59(76-49(3)83)69(103-75)61(89)54(87)44-79/h19-20,39,41,51-57,59-73,79-82,85-87,89-94H,5-18,21-38,40,42-48H2,1-4H3,(H,76,83)(H,77,84)(H,78,88)(H,95,96)/b20-19+,41-39+/t51-,52+,53-,54+,55+,56+,57+,59+,60+,61+,62-,63+,64+,65+,66+,67+,68-,69?,70+,71-,72+,73-,75-/m0/s1 > PQNKEUNQNFAUTN-HQEGUQAASA-N > C75H135N3O26 > 1494.9 > 1493.933381479 > 29 > 239 > 169.58445141293907 > 0 > 17 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(17E)-1-hydroxyhexacos-17-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 4.67 > 8.767868591083671 > -4.96 > 1 > 4 > -1 > 5.112727536318108 > 3.0173193018539797 > 2.4704918919817116 > 471.9000000000002 > 383.07989999999967 > 56 > 0 > 1.64e-02 g/l > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(17E)-1-hydroxyhexacos-17-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GM2 (d18:1/26:1(17Z)) $$$$