Mrv1572004261606112D 147151 0 0 1 0 999 V2000 -10.7171 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 22.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5925 22.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 15.6750 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 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 16.5000 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 -6.4302 16.9125 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 -5.7158 16.5000 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 -5.0013 16.9125 0.0000 C 0 0 0 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0282 20.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 21.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1228 21.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 16.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3086 21.3597 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1834 20.3822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7177 19.4637 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7460 19.9525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 18.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 20.7277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3709 20.2390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5302 19.3205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2763 19.3205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 14.4375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 16.9125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 16.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 18.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 17.7375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 16.9125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0605 19.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0888 19.4637 0.0000 C 0 0 0 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 11.4315 15.6750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 16.9125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1177 20.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2440 18.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4032 20.4412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 18.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9658 20.8710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8406 20.8710 0.0000 N 0 0 0 0 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8322 20.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1177 21.6787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7743 19.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5262 18.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9335 19.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8729 19.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6191 18.8317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 14.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 21.5029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6531 21.0142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 20.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5585 20.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5908 20.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9012 19.6070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 18.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4638 19.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 17.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0116 19.1289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5054 18.8804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5703 18.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 7 2 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 18 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 19 1 0 0 0 0 25 23 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 2 0 0 0 0 37 35 1 0 0 0 0 46 3 1 4 0 0 0 47 4 1 4 0 0 0 48 5 1 4 0 0 0 49 45 1 0 0 0 0 50 36 1 0 0 0 0 50 49 1 0 0 0 0 51 38 1 0 0 0 0 52 39 1 0 0 0 0 53 40 1 0 0 0 0 54 41 1 1 0 0 0 55 42 1 0 0 0 0 56 43 1 6 0 0 0 57 44 1 1 0 0 0 58 37 1 0 0 0 0 59 51 1 0 0 0 0 60 52 1 0 0 0 0 62 53 1 0 0 0 0 63 54 1 0 0 0 0 64 55 1 0 0 0 0 65 61 1 0 0 0 0 65 63 1 0 0 0 0 67 66 1 0 0 0 0 69 56 1 0 0 0 0 69 66 1 0 0 0 0 70 57 1 0 0 0 0 71 59 1 0 0 0 0 71 62 1 0 0 0 0 72 60 1 0 0 0 0 72 64 1 0 0 0 0 73 68 1 0 0 0 0 73 70 1 0 0 0 0 74 61 1 0 0 0 0 75 67 1 0 0 0 0 76 68 1 0 0 0 0 79 38 1 0 0 0 0 79 77 1 6 0 0 0 80 39 1 0 0 0 0 80 78 1 6 0 0 0 81 46 2 0 0 0 0 59 81 1 1 0 0 0 82 47 2 0 0 0 0 60 82 1 1 0 0 0 83 48 2 0 0 0 0 61 83 1 6 0 0 0 49 84 1 6 0 0 0 84 58 2 0 0 0 0 85 40 1 0 0 0 0 86 41 1 0 0 0 0 87 42 1 0 0 0 0 88 43 1 0 0 0 0 89 44 1 0 0 0 0 90 46 1 0 0 0 0 91 47 1 0 0 0 0 92 48 1 0 0 0 0 50 93 1 6 0 0 0 51 94 1 1 0 0 0 52 95 1 1 0 0 0 53 96 1 1 0 0 0 58 97 1 4 0 0 0 62 98 1 6 0 0 0 63 99 1 1 0 0 0 64100 1 6 0 0 0 65101 1 6 0 0 0 66102 1 6 0 0 0 67103 1 1 0 0 0 68104 1 1 0 0 0 105 77 2 0 0 0 0 106 77 1 0 0 0 0 107 78 2 0 0 0 0 108 78 1 0 0 0 0 109 45 1 0 0 0 0 75109 1 6 0 0 0 110 54 1 0 0 0 0 110 74 1 0 0 0 0 111 56 1 0 0 0 0 111 75 1 0 0 0 0 112 57 1 0 0 0 0 112 76 1 0 0 0 0 69113 1 6 0 0 0 76113 1 1 0 0 0 70114 1 1 0 0 0 74114 1 1 0 0 0 55115 1 1 0 0 0 79115 1 1 0 0 0 116 71 1 0 0 0 0 116 79 1 0 0 0 0 117 72 1 0 0 0 0 117 80 1 0 0 0 0 73118 1 1 0 0 0 80118 1 1 0 0 0 119 34 1 0 0 0 0 120 36 1 0 0 0 0 49121 1 6 0 0 0 50122 1 1 0 0 0 51123 1 6 0 0 0 52124 1 6 0 0 0 53125 1 1 0 0 0 54126 1 6 0 0 0 55127 1 1 0 0 0 56128 1 1 0 0 0 57129 1 6 0 0 0 59130 1 1 0 0 0 60131 1 1 0 0 0 61132 1 1 0 0 0 62133 1 1 0 0 0 63134 1 6 0 0 0 64135 1 1 0 0 0 65136 1 6 0 0 0 66137 1 1 0 0 0 67138 1 6 0 0 0 68139 1 1 0 0 0 69140 1 6 0 0 0 70141 1 6 0 0 0 142 71 1 0 0 0 0 143 72 1 0 0 0 0 73144 1 6 0 0 0 74145 1 6 0 0 0 75146 1 1 0 0 0 76147 1 6 0 0 0 M END > CHEM035788 > 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@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])N=C(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)N=C(O)CCCCCCCCCCCCCCCCCCC > InChI=1S/C80H142N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(97)84-49(50(93)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-109-75-67(103)66(102)69(56(43-88)111-75)113-76-68(104)73(70(57(44-89)112-76)114-74-61(83-48(5)92)65(101)63(99)54(41-86)110-74)118-80(78(107)108)39-52(95)60(82-47(4)91)72(117-80)64(100)55(42-87)115-79(77(105)106)38-51(94)59(81-46(3)90)71(116-79)62(98)53(96)40-85/h34,36,49-57,59-76,85-89,93-96,98-104H,6-33,35,37-45H2,1-5H3,(H,81,90)(H,82,91)(H,83,92)(H,84,97)(H,105,106)(H,107,108)/b36-34-/t49-,50+,51-,52-,53+,54+,55+,56+,57+,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69+,70-,71?,72?,73+,74-,75+,76-,79+,80-/m0/s1 > ONUDHQSSNJFFIP-HUYIKCJISA-N > C80H142N4O34 > 1704.01 > 1702.950547668 > 38 > 260 > 184.98620056673204 > 0 > 22 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxyicosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(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 > 2.51 > 4.6587489084905105 > -4.55 > 1 > 5 > -2 > 3.1922810254659035 > 2.685618605458814 > 2.188780509429526 > 620.9400000000003 > 415.1502999999995 > 58 > 0 > 4.77e-02 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(1-hydroxyicosylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(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 GD2 (d18:1/20:0) $$$$