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H 0 0 0 0 0 0 0 0 0 0 0 0 16.6588 16.5092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9056 17.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3281 14.9107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 9.9000 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 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 2 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 0 0 0 0 49 38 1 6 0 0 0 50 39 1 0 0 0 0 51 40 1 1 0 0 0 52 34 1 0 0 0 0 53 46 1 0 0 0 0 54 47 1 0 0 0 0 55 48 1 0 0 0 0 56 49 1 0 0 0 0 57 50 1 0 0 0 0 59 58 1 0 0 0 0 61 51 1 0 0 0 0 61 58 1 0 0 0 0 62 53 1 0 0 0 0 62 55 1 0 0 0 0 63 54 1 0 0 0 0 63 57 1 0 0 0 0 64 56 1 0 0 0 0 64 60 1 0 0 0 0 65 59 1 0 0 0 0 66 60 1 0 0 0 0 69 35 1 0 0 0 0 69 67 1 1 0 0 0 70 36 1 0 0 0 0 70 68 1 1 0 0 0 71 42 2 0 0 0 0 53 71 1 6 0 0 0 72 43 2 0 0 0 0 54 72 1 6 0 0 0 44 73 1 1 0 0 0 73 52 2 0 0 0 0 74 37 1 0 0 0 0 75 38 1 0 0 0 0 76 39 1 0 0 0 0 77 40 1 0 0 0 0 78 42 1 0 0 0 0 79 43 1 0 0 0 0 45 80 1 6 0 0 0 46 81 1 6 0 0 0 47 82 1 6 0 0 0 48 83 1 1 0 0 0 52 84 1 4 0 0 0 55 85 1 6 0 0 0 56 86 1 1 0 0 0 57 87 1 6 0 0 0 58 88 1 1 0 0 0 59 89 1 6 0 0 0 60 90 1 1 0 0 0 91 67 2 0 0 0 0 92 67 1 0 0 0 0 93 68 2 0 0 0 0 94 68 1 0 0 0 0 95 41 1 0 0 0 0 65 95 1 1 0 0 0 96 49 1 0 0 0 0 96 66 1 0 0 0 0 97 51 1 0 0 0 0 97 65 1 0 0 0 0 61 98 1 1 0 0 0 66 98 1 6 0 0 0 50 99 1 1 0 0 0 69 99 1 6 0 0 0 100 62 1 0 0 0 0 100 69 1 0 0 0 0 101 63 1 0 0 0 0 101 70 1 0 0 0 0 64102 1 6 0 0 0 70102 1 6 0 0 0 103 15 1 0 0 0 0 104 17 1 0 0 0 0 105 31 1 0 0 0 0 106 33 1 0 0 0 0 44107 1 1 0 0 0 45108 1 6 0 0 0 46109 1 1 0 0 0 47110 1 1 0 0 0 48111 1 1 0 0 0 49112 1 1 0 0 0 50113 1 1 0 0 0 51114 1 6 0 0 0 53115 1 6 0 0 0 54116 1 6 0 0 0 55117 1 6 0 0 0 56118 1 1 0 0 0 57119 1 1 0 0 0 58120 1 6 0 0 0 59121 1 1 0 0 0 60122 1 6 0 0 0 61123 1 1 0 0 0 124 62 1 0 0 0 0 125 63 1 0 0 0 0 64126 1 1 0 0 0 65127 1 6 0 0 0 66128 1 1 0 0 0 M END > CHEM040540 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(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@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@@]([H])(CO)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(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC > InChI=1S/C70H123N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h15,17,31,33,44-51,53-66,74-77,80-83,85-90H,5-14,16,18-30,32,34-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/b17-15+,33-31+/t44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62?,63?,64-,65+,66-,69+,70-/m0/s1 > YTRCMAZBKACTOX-CTRILWCZSA-N > C70H123N3O29 > 1470.746 > 1469.824224953 > 32 > 225 > 161.6192219444485 > 0 > 19 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 2.66 > 4.654044228209282 > -4.69 > 1 > 4 > -2 > 3.208271107337066 > 2.6997116278126096 > 2.2025341242599095 > 529.4300000000002 > 363.02859999999964 > 51 > 0 > 2.97e-02 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GD3 (d18:1/18:1(11Z)) $$$$