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20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2595 22.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8164 17.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8318 21.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3201 20.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4029 24.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6629 20.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 18.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 19.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9740 23.1967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0985 18.6560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1174 21.9592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8605 18.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5076 20.5520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 17.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6884 22.7842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5682 19.2880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4029 21.5467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 18.5625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2255 19.7767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 18.5625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 18.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8605 17.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 17.7375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6884 21.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7558 19.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 18.5625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4470 22.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2861 16.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2595 21.9592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0039 17.7375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4029 23.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8504 20.0632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 18.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 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O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9773 21.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9740 21.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4736 18.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 21.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 19.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6884 23.6092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3807 19.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1174 21.1342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0379 19.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9740 22.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2861 18.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4029 22.3717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9693 20.5609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0371 21.2115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9589 19.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 16.9125 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 1 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 50 3 1 4 0 0 0 51 4 1 4 0 0 0 52 49 1 0 0 0 0 53 41 1 0 0 0 0 53 52 1 0 0 0 0 54 43 1 0 0 0 0 55 44 1 0 0 0 0 56 45 1 0 0 0 0 57 46 1 1 0 0 0 58 47 1 0 0 0 0 59 48 1 1 0 0 0 60 42 1 0 0 0 0 61 54 1 0 0 0 0 62 55 1 0 0 0 0 63 56 1 0 0 0 0 64 57 1 0 0 0 0 65 58 1 0 0 0 0 67 66 1 0 0 0 0 69 59 1 0 0 0 0 69 66 1 0 0 0 0 70 61 1 0 0 0 0 70 63 1 0 0 0 0 71 62 1 0 0 0 0 71 65 1 0 0 0 0 72 64 1 0 0 0 0 72 68 1 0 0 0 0 73 67 1 0 0 0 0 74 68 1 0 0 0 0 77 43 1 0 0 0 0 77 75 1 1 0 0 0 78 44 1 0 0 0 0 78 76 1 6 0 0 0 79 50 2 0 0 0 0 61 79 1 6 0 0 0 80 51 2 0 0 0 0 62 80 1 1 0 0 0 52 81 1 1 0 0 0 81 60 2 0 0 0 0 82 45 1 0 0 0 0 83 46 1 0 0 0 0 84 47 1 0 0 0 0 85 48 1 0 0 0 0 86 50 1 0 0 0 0 87 51 1 0 0 0 0 53 88 1 6 0 0 0 54 89 1 6 0 0 0 55 90 1 1 0 0 0 56 91 1 1 0 0 0 60 92 1 4 0 0 0 63 93 1 6 0 0 0 64 94 1 6 0 0 0 65 95 1 6 0 0 0 66 96 1 1 0 0 0 67 97 1 1 0 0 0 68 98 1 1 0 0 0 99 75 2 0 0 0 0 100 75 1 0 0 0 0 101 76 2 0 0 0 0 102 76 1 0 0 0 0 103 49 1 0 0 0 0 73103 1 1 0 0 0 104 57 1 0 0 0 0 104 74 1 0 0 0 0 105 59 1 0 0 0 0 105 73 1 0 0 0 0 69106 1 1 0 0 0 74106 1 6 0 0 0 58107 1 1 0 0 0 77107 1 6 0 0 0 108 70 1 0 0 0 0 108 77 1 0 0 0 0 109 71 1 0 0 0 0 109 78 1 0 0 0 0 72110 1 6 0 0 0 78110 1 1 0 0 0 111 39 1 0 0 0 0 112 41 1 0 0 0 0 52113 1 1 0 0 0 53114 1 6 0 0 0 54115 1 1 0 0 0 55116 1 6 0 0 0 56117 1 1 0 0 0 57118 1 1 0 0 0 58119 1 1 0 0 0 59120 1 6 0 0 0 61121 1 6 0 0 0 62122 1 1 0 0 0 63123 1 6 0 0 0 64124 1 1 0 0 0 65125 1 1 0 0 0 66126 1 6 0 0 0 67127 1 6 0 0 0 68128 1 6 0 0 0 69129 1 1 0 0 0 130 70 1 0 0 0 0 131 71 1 0 0 0 0 72132 1 1 0 0 0 73133 1 6 0 0 0 74134 1 1 0 0 0 M END > BMDB0004919 > bmdb > [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)CCCCCCCCCCCCCCCCCCCCCCCCC > InChI=1S/C78H141N3O29/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(92)81-52(53(88)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-103-73-67(97)66(96)69(59(48-85)105-73)106-74-68(98)72(64(94)57(46-83)104-74)110-78(76(101)102)44-55(90)62(80-51(4)87)71(109-78)65(95)58(47-84)107-77(75(99)100)43-54(89)61(79-50(3)86)70(108-77)63(93)56(91)45-82/h39,41,52-59,61-74,82-85,88-91,93-98H,5-38,40,42-49H2,1-4H3,(H,79,86)(H,80,87)(H,81,92)(H,99,100)(H,101,102)/b41-39+/t52-,53+,54-,55-,56+,57+,58+,59+,61+,62+,63+,64-,65+,66+,67-,68+,69+,70?,71?,72-,73+,74-,77+,78-/m0/s1 > CTPKIDADPPAIDC-FVZQRNJUSA-N > C78H141N3O29 > 1584.978 > 1583.965075532 > 32 > 251 > 179.55268953236236 > 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,5S,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxyhexacosylidene)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 > 3.99 > 8.572515204875948 > -4.91 > 1 > 4 > -2 > 3.208271107337066 > 2.6997116278126096 > 2.2025341242599095 > 529.4300000000002 > 398.71999999999963 > 60 > 0 > 1.95e-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,5S,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxyhexacosylidene)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 > BMDB0004919 > Ganglioside GD3 (d18:1/26:0) > alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-glucosyl-1,1'-ceramide; alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-delta-galactosyl-1,4-beta-glucosyl-1,1'-ceramide; Ganglioside GD3; Ganglioside Glac2; GD3; Glac2; II3(NeuAc)2-LacCer; LMG 4; N,N'-diacetyl-Ganglioside GD3; N,N'-Diacetylganglioside GD3; N-Acetylneuraminyl N-acetylneuraminylgalactosylglucosylceramide; NeuAc-alpha2->8NeuAc-alpha2->3Gal-beta1->4Glc-beta1->1'Cer; NeuAc-alpha2->8NeuAc2->3LacCer; NeuAc-GD3 $$$$