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16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8533 16.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9197 17.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0143 16.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3853 15.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6335 17.4012 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 17.1473 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7927 17.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9769 18.7912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4782 16.7692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 9.0750 0.0000 H 0 0 0 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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 38 3 1 4 0 0 0 39 4 1 4 0 0 0 40 37 1 0 0 0 0 41 29 1 0 0 0 0 41 40 1 0 0 0 0 42 31 1 0 0 0 0 43 32 1 0 0 0 0 44 33 1 0 0 0 0 45 34 1 1 0 0 0 46 35 1 0 0 0 0 47 36 1 1 0 0 0 48 30 1 0 0 0 0 49 42 1 0 0 0 0 50 43 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 55 54 1 0 0 0 0 57 47 1 0 0 0 0 57 54 1 0 0 0 0 58 49 1 0 0 0 0 58 51 1 0 0 0 0 59 50 1 0 0 0 0 59 53 1 0 0 0 0 60 52 1 0 0 0 0 60 56 1 0 0 0 0 61 55 1 0 0 0 0 62 56 1 0 0 0 0 65 31 1 0 0 0 0 65 63 1 1 0 0 0 66 32 1 0 0 0 0 66 64 1 6 0 0 0 67 38 2 0 0 0 0 49 67 1 6 0 0 0 68 39 2 0 0 0 0 50 68 1 1 0 0 0 40 69 1 6 0 0 0 69 48 2 0 0 0 0 70 33 1 0 0 0 0 71 34 1 0 0 0 0 72 35 1 0 0 0 0 73 36 1 0 0 0 0 74 38 1 0 0 0 0 75 39 1 0 0 0 0 41 76 1 6 0 0 0 42 77 1 6 0 0 0 43 78 1 1 0 0 0 44 79 1 1 0 0 0 48 80 1 4 0 0 0 51 81 1 6 0 0 0 52 82 1 6 0 0 0 53 83 1 6 0 0 0 54 84 1 1 0 0 0 55 85 1 6 0 0 0 56 86 1 1 0 0 0 87 63 2 0 0 0 0 88 63 1 0 0 0 0 89 64 2 0 0 0 0 90 64 1 0 0 0 0 91 37 1 0 0 0 0 61 91 1 1 0 0 0 92 45 1 0 0 0 0 92 62 1 0 0 0 0 93 47 1 0 0 0 0 93 61 1 0 0 0 0 57 94 1 1 0 0 0 62 94 1 6 0 0 0 46 95 1 1 0 0 0 65 95 1 6 0 0 0 96 58 1 0 0 0 0 96 65 1 0 0 0 0 97 59 1 0 0 0 0 97 66 1 0 0 0 0 60 98 1 6 0 0 0 66 98 1 1 0 0 0 99 27 1 0 0 0 0 100 29 1 0 0 0 0 40101 1 6 0 0 0 41102 1 1 0 0 0 42103 1 1 0 0 0 43104 1 6 0 0 0 44105 1 1 0 0 0 45106 1 1 0 0 0 46107 1 1 0 0 0 47108 1 6 0 0 0 49109 1 6 0 0 0 50110 1 1 0 0 0 51111 1 6 0 0 0 52112 1 1 0 0 0 53113 1 1 0 0 0 54114 1 6 0 0 0 55115 1 1 0 0 0 56116 1 6 0 0 0 57117 1 1 0 0 0 118 58 1 0 0 0 0 119 59 1 0 0 0 0 60120 1 1 0 0 0 61121 1 6 0 0 0 62122 1 1 0 0 0 M END > CHEM040539 > 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])(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)N=C(O)CCCCCCCCCCCCC > InChI=1S/C66H117N3O29/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-41(76)40(69-48(80)30-28-26-24-22-19-16-14-12-10-8-6-2)37-91-61-55(85)54(84)57(47(36-73)93-61)94-62-56(86)60(52(82)45(34-71)92-62)98-66(64(89)90)32-43(78)50(68-39(4)75)59(97-66)53(83)46(35-72)95-65(63(87)88)31-42(77)49(67-38(3)74)58(96-65)51(81)44(79)33-70/h27,29,40-47,49-62,70-73,76-79,81-86H,5-26,28,30-37H2,1-4H3,(H,67,74)(H,68,75)(H,69,80)(H,87,88)(H,89,90)/b29-27-/t40-,41+,42-,43-,44+,45+,46+,47+,49+,50+,51+,52-,53+,54+,55+,56+,57+,58?,59?,60-,61+,62-,65+,66-/m0/s1 > FAYSGGPXSQJANP-OHYPFYFLSA-N > C66H117N3O29 > 1416.654 > 1415.777274759 > 32 > 215 > 153.3775164987593 > 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,4Z)-3-hydroxy-2-[(1-hydroxytetradecylidene)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 > 1.87 > 3.2376912248759493 > -4.39 > 1 > 4 > -2 > 3.208271107337066 > 2.6997116278126096 > 2.2025341242599095 > 529.4300000000002 > 343.5079999999996 > 48 > 0 > 5.78e-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,4Z)-3-hydroxy-2-[(1-hydroxytetradecylidene)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 (d18:1/14:0) $$$$