Mrv1572004261605582D 120123 0 0 1 0 999 V2000 -7.1447 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1161 17.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6208 12.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6871 15.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2440 10.8683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2595 14.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7477 13.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8305 17.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0905 13.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4016 16.1842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5262 11.6435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5450 14.9467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9353 13.5395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1161 15.7717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9959 12.2755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8305 14.5342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6531 12.7642 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 6.4302 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1161 14.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1834 12.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 10.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 10.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8747 15.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7137 9.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6871 14.9467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8305 16.1842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2780 13.0507 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 12.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2595 13.7092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0299 14.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5450 17.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3727 13.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4016 17.0092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3386 11.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5450 15.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8305 13.7092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8406 12.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5925 15.8652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3444 14.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1834 9.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5262 9.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 10.7250 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 10.4050 14.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4016 14.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9012 11.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1161 16.5967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8083 12.4188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5450 14.1217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4656 12.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4016 15.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7137 11.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8305 15.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1228 13.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4647 14.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3865 12.3458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 9.9000 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 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 14 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 2 0 0 0 0 28 26 1 0 0 0 0 36 3 1 4 0 0 0 37 4 1 4 0 0 0 38 35 1 0 0 0 0 39 27 1 0 0 0 0 39 38 1 0 0 0 0 40 29 1 0 0 0 0 41 30 1 0 0 0 0 42 31 1 0 0 0 0 43 32 1 1 0 0 0 44 33 1 0 0 0 0 45 34 1 1 0 0 0 46 28 1 0 0 0 0 47 40 1 0 0 0 0 48 41 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 53 52 1 0 0 0 0 55 45 1 0 0 0 0 55 52 1 0 0 0 0 56 47 1 0 0 0 0 56 49 1 0 0 0 0 57 48 1 0 0 0 0 57 51 1 0 0 0 0 58 50 1 0 0 0 0 58 54 1 0 0 0 0 59 53 1 0 0 0 0 60 54 1 0 0 0 0 63 29 1 0 0 0 0 63 61 1 1 0 0 0 64 30 1 0 0 0 0 64 62 1 6 0 0 0 65 36 2 0 0 0 0 47 65 1 6 0 0 0 66 37 2 0 0 0 0 48 66 1 1 0 0 0 38 67 1 6 0 0 0 67 46 2 0 0 0 0 68 31 1 0 0 0 0 69 32 1 0 0 0 0 70 33 1 0 0 0 0 71 34 1 0 0 0 0 72 36 1 0 0 0 0 73 37 1 0 0 0 0 39 74 1 6 0 0 0 40 75 1 6 0 0 0 41 76 1 1 0 0 0 42 77 1 1 0 0 0 46 78 1 4 0 0 0 49 79 1 6 0 0 0 50 80 1 6 0 0 0 51 81 1 6 0 0 0 52 82 1 1 0 0 0 83 53 1 0 0 0 0 54 84 1 1 0 0 0 85 61 2 0 0 0 0 86 61 1 0 0 0 0 87 62 2 0 0 0 0 88 62 1 0 0 0 0 89 35 1 0 0 0 0 59 89 1 1 0 0 0 90 43 1 0 0 0 0 90 60 1 0 0 0 0 91 45 1 0 0 0 0 91 59 1 0 0 0 0 55 92 1 1 0 0 0 60 92 1 6 0 0 0 44 93 1 1 0 0 0 63 93 1 6 0 0 0 94 56 1 0 0 0 0 94 63 1 0 0 0 0 95 57 1 0 0 0 0 95 64 1 0 0 0 0 58 96 1 6 0 0 0 64 96 1 1 0 0 0 97 25 1 0 0 0 0 98 27 1 0 0 0 0 38 99 1 6 0 0 0 39100 1 1 0 0 0 40101 1 1 0 0 0 41102 1 6 0 0 0 42103 1 1 0 0 0 43104 1 1 0 0 0 44105 1 1 0 0 0 45106 1 6 0 0 0 47107 1 6 0 0 0 48108 1 1 0 0 0 49109 1 6 0 0 0 50110 1 1 0 0 0 51111 1 1 0 0 0 52112 1 6 0 0 0 113 53 1 0 0 0 0 54114 1 6 0 0 0 55115 1 1 0 0 0 116 56 1 0 0 0 0 117 57 1 0 0 0 0 58118 1 1 0 0 0 59119 1 6 0 0 0 60120 1 1 0 0 0 M END > CHEM035782 > 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)C1([H])O)N=C(O)CCCCCCCCCCC > InChI=1S/C64H113N3O29/c1-5-7-9-11-13-15-16-17-18-20-21-23-25-27-39(74)38(67-46(78)28-26-24-22-19-14-12-10-8-6-2)35-89-59-53(83)52(82)55(45(34-71)91-59)92-60-54(84)58(50(80)43(32-69)90-60)96-64(62(87)88)30-41(76)48(66-37(4)73)57(95-64)51(81)44(33-70)93-63(61(85)86)29-40(75)47(65-36(3)72)56(94-63)49(79)42(77)31-68/h25,27,38-45,47-60,68-71,74-77,79-84H,5-24,26,28-35H2,1-4H3,(H,65,72)(H,66,73)(H,67,78)(H,85,86)(H,87,88)/b27-25-/t38-,39+,40-,41-,42+,43+,44+,45+,47+,48+,49+,50-,51+,52+,53?,54+,55+,56?,57?,58-,59+,60-,63+,64-/m0/s1 > FLBTXIPIINJPIM-RFBIWTDZSA-N > C64H113N3O29 > 1388.6 > 1387.745974631 > 32 > 209 > 149.52436986938423 > 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,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxydodecylidene)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 > 1.58 > 2.34855389487595 > -4.22 > 1 > 4 > -2 > 3.208271107337066 > 2.6997116278126096 > 2.2025341242599095 > 529.4300000000002 > 334.3059999999996 > 46 > 0 > 8.29e-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,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxydodecylidene)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 (d18:1/12:0) $$$$