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16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0985 16.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7558 16.3303 0.0000 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 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 16.3807 19.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6952 20.4087 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 10.7171 16.9125 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 13.7207 19.1241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0935 17.9208 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 15.2861 18.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1624 18.4520 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 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 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 18 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 17 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 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 2 0 0 0 0 41 39 1 0 0 0 0 47 3 1 4 0 0 0 48 46 1 0 0 0 0 49 40 1 0 0 0 0 49 48 1 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 52 44 1 1 0 0 0 53 45 1 1 0 0 0 54 41 1 0 0 0 0 55 50 1 0 0 0 0 56 51 1 0 0 0 0 57 52 1 0 0 0 0 59 58 1 0 0 0 0 61 53 1 0 0 0 0 61 58 1 0 0 0 0 62 55 1 0 0 0 0 62 56 1 0 0 0 0 63 57 1 0 0 0 0 63 60 1 0 0 0 0 64 59 1 0 0 0 0 65 60 1 0 0 0 0 67 42 1 0 0 0 0 67 66 1 6 0 0 0 68 47 2 0 0 0 0 55 68 1 6 0 0 0 48 69 1 1 0 0 0 69 54 2 0 0 0 0 70 43 1 0 0 0 0 71 44 1 0 0 0 0 72 45 1 0 0 0 0 73 47 1 0 0 0 0 49 74 1 6 0 0 0 50 75 1 1 0 0 0 51 76 1 6 0 0 0 54 77 1 4 0 0 0 56 78 1 6 0 0 0 57 79 1 6 0 0 0 58 80 1 1 0 0 0 59 81 1 1 0 0 0 60 82 1 1 0 0 0 83 66 2 0 0 0 0 84 66 1 0 0 0 0 85 46 1 0 0 0 0 64 85 1 1 0 0 0 86 52 1 0 0 0 0 86 65 1 0 0 0 0 87 53 1 0 0 0 0 87 64 1 0 0 0 0 61 88 1 1 0 0 0 65 88 1 6 0 0 0 89 62 1 0 0 0 0 89 67 1 0 0 0 0 63 90 1 1 0 0 0 67 90 1 1 0 0 0 91 38 1 0 0 0 0 92 40 1 0 0 0 0 48 93 1 1 0 0 0 49 94 1 6 0 0 0 50 95 1 6 0 0 0 51 96 1 6 0 0 0 52 97 1 1 0 0 0 53 98 1 6 0 0 0 55 99 1 1 0 0 0 56100 1 1 0 0 0 57101 1 1 0 0 0 58102 1 6 0 0 0 59103 1 6 0 0 0 60104 1 6 0 0 0 61105 1 1 0 0 0 106 62 1 0 0 0 0 63107 1 1 0 0 0 64108 1 6 0 0 0 65109 1 1 0 0 0 M END > BMDB0004850 > 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])(O)CO)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC > InChI=1S/C67H124N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(77)69-48(49(74)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-85-64-59(81)58(80)61(53(45-72)87-64)88-65-60(82)63(57(79)52(44-71)86-65)90-67(66(83)84)42-50(75)55(68-47(3)73)62(89-67)56(78)51(76)43-70/h38,40,48-53,55-65,70-72,74-76,78-82H,4-37,39,41-46H2,1-3H3,(H,68,73)(H,69,77)(H,83,84)/b40-38+/t48-,49+,50-,51+,52+,53+,55+,56+,57-,58+,59-,60+,61+,62?,63-,64+,65-,67-/m0/s1 > KUZGBHWLNZXNOA-RPDWPZSESA-N > C67H124N2O21 > 1293.722 > 1292.869659021 > 23 > 214 > 152.45463970265342 > 0 > 14 > 0 > 0 > (2S,4S,5R)-2-{[(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-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 5.65 > 10.409846471610912 > -4.92 > 1 > 3 > -1 > 5.349564611584274 > 3.0638042350267387 > 2.50895711689865 > 380.3900000000001 > 337.92699999999974 > 53 > 0 > 1.54e-02 g/l > (2S,4S,5R)-2-{[(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-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0004850 > Ganglioside GM3 (d18:1/26:0) > (N-Acetylneuraminyl)-D-galactosyl-D-glucosylceramide; (N-Acetylneuraminyl)-delta-galactosyl-delta-glucosylceramide; alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide; alpha-N-Acetylneuraminyl-2,3-beta-delta-galactosyl-1,4-beta-delta-glucosylceramide; Ganglioside GM3; Ganglioside M3; GLac1; GM3; Hematoside; N-Acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide; N-Acetylneuraminyl-2,3-alpha-delta-galactosyl-1,4-beta-delta-glucosylceramide; Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer; Sialosyllactosylceramide $$$$