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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5504 18.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 13.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6110 17.4947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1736 17.0650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7986 17.3515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7039 16.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5164 16.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 14.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6716 15.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2683 17.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 14.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9255 18.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3629 18.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8932 18.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 16.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4218 15.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9538 15.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2019 16.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0467 15.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 22.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 22.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0807 18.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 17.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3289 16.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 16.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 15.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9979 15.6252 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 18 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 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 2 0 0 0 0 38 36 1 0 0 0 0 46 3 1 0 0 0 0 46 39 1 0 0 0 0 47 4 1 4 0 0 0 48 39 1 6 0 0 0 49 45 1 0 0 0 0 50 37 1 0 0 0 0 50 49 1 0 0 0 0 51 40 1 0 0 0 0 52 41 1 0 0 0 0 53 42 1 1 0 0 0 54 43 1 6 0 0 0 55 44 1 1 0 0 0 56 38 1 0 0 0 0 57 51 1 0 0 0 0 58 48 1 0 0 0 0 59 52 1 0 0 0 0 60 53 1 0 0 0 0 60 58 1 0 0 0 0 62 61 1 0 0 0 0 64 54 1 0 0 0 0 64 61 1 0 0 0 0 65 55 1 0 0 0 0 66 57 1 0 0 0 0 66 59 1 0 0 0 0 67 63 1 0 0 0 0 67 65 1 0 0 0 0 68 48 1 0 0 0 0 69 62 1 0 0 0 0 70 63 1 0 0 0 0 72 40 1 0 0 0 0 72 71 1 6 0 0 0 73 47 2 0 0 0 0 57 73 1 1 0 0 0 49 74 1 6 0 0 0 74 56 2 0 0 0 0 75 41 1 0 0 0 0 76 42 1 0 0 0 0 77 43 1 0 0 0 0 78 44 1 0 0 0 0 79 46 2 0 0 0 0 80 47 1 0 0 0 0 50 81 1 1 0 0 0 51 82 1 1 0 0 0 52 83 1 1 0 0 0 56 84 1 4 0 0 0 58 85 1 1 0 0 0 59 86 1 6 0 0 0 60 87 1 6 0 0 0 61 88 1 6 0 0 0 62 89 1 1 0 0 0 63 90 1 1 0 0 0 91 71 2 0 0 0 0 92 71 1 0 0 0 0 93 45 1 0 0 0 0 69 93 1 6 0 0 0 94 53 1 0 0 0 0 94 68 1 0 0 0 0 95 54 1 0 0 0 0 95 69 1 0 0 0 0 96 55 1 0 0 0 0 96 70 1 0 0 0 0 64 97 1 6 0 0 0 70 97 1 1 0 0 0 65 98 1 1 0 0 0 68 98 1 1 0 0 0 99 66 1 0 0 0 0 99 72 1 0 0 0 0 67100 1 1 0 0 0 72100 1 1 0 0 0 101 19 1 0 0 0 0 102 20 1 0 0 0 0 103 35 1 0 0 0 0 104 37 1 0 0 0 0 48105 1 1 0 0 0 49106 1 6 0 0 0 50107 1 1 0 0 0 51108 1 6 0 0 0 52109 1 1 0 0 0 53110 1 6 0 0 0 54111 1 1 0 0 0 55112 1 6 0 0 0 57113 1 1 0 0 0 58114 1 6 0 0 0 59115 1 1 0 0 0 60116 1 6 0 0 0 61117 1 1 0 0 0 62118 1 6 0 0 0 63119 1 1 0 0 0 64120 1 6 0 0 0 65121 1 6 0 0 0 122 66 1 0 0 0 0 67123 1 6 0 0 0 68124 1 6 0 0 0 69125 1 1 0 0 0 70126 1 6 0 0 0 M END > CHEM040578 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCC(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])CC(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/C72H128N2O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(84)74-49(50(81)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-93-69-62(89)61(88)64(54(43-77)95-69)97-70-63(90)67(65(55(44-78)96-70)98-68-48(39-46(3)79)58(85)60(87)53(42-76)94-68)100-72(71(91)92)40-51(82)57(73-47(4)80)66(99-72)59(86)52(83)41-75/h19-20,35,37,48-55,57-70,75-78,81-83,85-90H,5-18,21-34,36,38-45H2,1-4H3,(H,73,80)(H,74,84)(H,91,92)/b20-19+,37-35+/t48-,49+,50-,51+,52-,53-,54-,55-,57-,58-,59-,60+,61-,62-,63-,64-,65+,66?,67-,68+,69-,70+,72+/m1/s1 > ALHHPRFACCFRKW-WXFGJSJOSA-N > C72H128N2O26 > 1437.804 > 1436.87553225 > 28 > 228 > 161.96906565361667 > 0 > 16 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(13E)-1-hydroxydocos-13-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 > 4.10 > 7.224206167076179 > -4.85 > 1 > 4 > -1 > 5.349237509770265 > 3.0505968931575613 > 2.490716057556265 > 456.38000000000017 > 365.9828999999997 > 53 > 0 > 2.03e-02 g/l > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(13E)-1-hydroxydocos-13-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 (d18:1/22:1(13Z)) $$$$