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C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 -5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8592 -9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1405 -9.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 -11.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1405 -8.3820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7314 -6.4860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 -10.7077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9795 -5.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 -9.7892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0742 -5.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 -12.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 66 57 1 0 0 0 0 67 58 1 0 0 0 0 68 59 1 0 0 0 0 69 60 1 0 0 0 0 70 61 1 0 0 0 0 71 68 1 0 0 0 0 73 71 1 0 0 0 0 74 72 1 0 0 0 0 76 53 1 0 0 0 0 76 69 1 0 0 0 0 77 62 1 0 0 0 0 77 72 1 0 0 0 0 78 63 1 0 0 0 0 79 65 1 0 0 0 0 79 67 1 0 0 0 0 80 66 1 0 0 0 0 80 70 1 0 0 0 0 81 75 1 0 0 0 0 81 78 1 0 0 0 0 82 53 1 0 0 0 0 83 74 1 0 0 0 0 84 73 1 0 0 0 0 85 75 1 0 0 0 0 88 41 1 0 0 0 0 88 86 1 6 0 0 0 89 42 1 0 0 0 0 89 87 1 6 0 0 0 90 51 2 0 0 0 0 65 90 1 1 0 0 0 91 52 2 0 0 0 0 66 91 1 1 0 0 0 54 92 1 6 0 0 0 92 64 2 0 0 0 0 93 43 1 0 0 0 0 94 44 1 0 0 0 0 95 45 1 0 0 0 0 96 46 1 0 0 0 0 97 47 1 0 0 0 0 98 48 1 0 0 0 0 99 50 2 0 0 0 0 100 51 1 0 0 0 0 101 52 1 0 0 0 0 55102 1 6 0 0 0 56103 1 1 0 0 0 57104 1 1 0 0 0 58105 1 1 0 0 0 64106 1 4 0 0 0 67107 1 6 0 0 0 68108 1 1 0 0 0 69109 1 1 0 0 0 70110 1 6 0 0 0 71111 1 6 0 0 0 72112 1 6 0 0 0 73113 1 6 0 0 0 74114 1 1 0 0 0 75115 1 1 0 0 0 116 86 2 0 0 0 0 117 86 1 0 0 0 0 118 87 2 0 0 0 0 119 87 1 0 0 0 0 120 49 1 0 0 0 0 83120 1 6 0 0 0 121 60 1 0 0 0 0 121 82 1 0 0 0 0 122 59 1 0 0 0 0 122 84 1 0 0 0 0 123 62 1 0 0 0 0 123 83 1 0 0 0 0 124 63 1 0 0 0 0 124 85 1 0 0 0 0 76125 1 6 0 0 0 84125 1 1 0 0 0 77126 1 6 0 0 0 85126 1 1 0 0 0 78127 1 1 0 0 0 82127 1 1 0 0 0 61128 1 1 0 0 0 88128 1 1 0 0 0 129 79 1 0 0 0 0 129 88 1 0 0 0 0 130 80 1 0 0 0 0 130 89 1 0 0 0 0 81131 1 1 0 0 0 89131 1 1 0 0 0 132 20 1 0 0 0 0 133 21 1 0 0 0 0 134 36 1 0 0 0 0 135 38 1 0 0 0 0 53136 1 1 0 0 0 54137 1 6 0 0 0 55138 1 1 0 0 0 56139 1 6 0 0 0 57140 1 6 0 0 0 58141 1 1 0 0 0 59142 1 6 0 0 0 60143 1 6 0 0 0 61144 1 1 0 0 0 62145 1 1 0 0 0 63146 1 6 0 0 0 65147 1 1 0 0 0 66148 1 1 0 0 0 67149 1 1 0 0 0 68150 1 6 0 0 0 69151 1 6 0 0 0 70152 1 1 0 0 0 71153 1 6 0 0 0 72154 1 1 0 0 0 73155 1 1 0 0 0 74156 1 6 0 0 0 75157 1 1 0 0 0 76158 1 6 0 0 0 77159 1 6 0 0 0 78160 1 6 0 0 0 161 79 1 0 0 0 0 162 80 1 0 0 0 0 81163 1 6 0 0 0 82164 1 6 0 0 0 83165 1 1 0 0 0 84166 1 6 0 0 0 85167 1 6 0 0 0 M END > CHEM040508 > 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@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([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])(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)[C@]([H])(O)C([H])=C([H])CCCCCCCCCCCCC > InChI=1S/C89H155N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(106)92-54(55(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-120-83-74(114)72(112)77(62(47-97)123-83)126-85-75(115)81(78(63(48-98)124-85)127-82-53(40-50(3)99)76(69(109)60(45-95)121-82)125-84-73(113)71(111)68(108)59(44-94)122-84)131-89(87(118)119)42-57(104)66(91-52(5)101)80(130-89)70(110)61(46-96)128-88(86(116)117)41-56(103)65(90-51(4)100)79(129-88)67(107)58(105)43-93/h20-21,36,38,53-63,65-85,93-98,102-105,107-115H,6-19,22-35,37,39-49H2,1-5H3,(H,90,100)(H,91,101)(H,92,106)(H,116,117)(H,118,119)/b21-20+,38-36+/t53-,54+,55-,56+,57+,58-,59-,60-,61-,62-,63-,65-,66-,67-,68+,69+,70-,71+,72-,73-,74-,75-,76-,77-,78+,79?,80?,81-,82+,83-,84+,85+,88-,89+/m1/s1 > VLWYFBXOEROLMC-DGLUTTNBSA-N > C89H155N3O39 > 1891.201 > 1890.023772183 > 42 > 286 > 205.0119761058428 > 0 > 24 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4R,5S,6R)-2-{[(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}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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 > 2.25 > 3.620623809659633 > -4.31 > 1 > 6 > -2 > 3.211066562528773 > 2.702244662007754 > 2.2049591041437053 > 684.5700000000005 > 459.1891999999995 > 63 > 0 > 9.37e-02 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4R,5S,6R)-2-{[(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}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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 GD1b (d18:1/22:1(13Z)) $$$$