Mrv1572004261620432D 167172 0 0 1 0 999 V2000 13.6051 8.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2756 -3.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 -10.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0441 -5.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 -10.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9514 7.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6219 -3.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1887 8.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5350 7.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2054 -3.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7723 7.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4428 -3.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1185 7.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7890 -3.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3558 7.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 -3.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7021 7.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 -2.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9394 7.5476 0.0000 C 0 0 0 0 0 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0.7483 -8.8079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4308 -8.6820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6200 -4.5303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2636 -9.0595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2931 -7.4868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6201 -7.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 -10.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5112 -6.7751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6200 -9.9402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8378 -4.6856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 -9.1922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 -1.8882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8979 -3.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0069 -6.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1741 -6.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 -8.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -5.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 -6.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 -11.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -4.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 -9.4994 0.0000 O 0 0 0 0 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 -4.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 -7.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 -9.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 -6.9836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6681 -8.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7248 -7.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -6.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 -9.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -9.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8305 8.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3946 6.2266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 -9.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 -2.8947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 -1.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2198 -5.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 -9.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0135 -4.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8980 -7.6127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 -7.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3701 -8.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -6.4803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 -8.1788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 -6.0786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 -9.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8071 -3.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4428 -8.9337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 -8.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9383 -7.2737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 -8.7450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -6.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -10.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -5.5368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -7.9901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -8.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 -5.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 -9.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 -4.9882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 -8.1234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 -9.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -9.4998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -4.2157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 -9.8773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 -8.0433 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 2 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 19 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 1 0 0 0 0 41 39 1 0 0 0 0 52 3 1 0 0 0 0 52 42 1 0 0 0 0 53 4 1 4 0 0 0 54 5 1 4 0 0 0 55 42 1 6 0 0 0 56 51 1 0 0 0 0 57 40 1 0 0 0 0 57 56 1 0 0 0 0 58 43 1 0 0 0 0 59 44 1 0 0 0 0 60 45 1 0 0 0 0 61 46 1 1 0 0 0 62 47 1 1 0 0 0 63 48 1 0 0 0 0 64 49 1 6 0 0 0 65 50 1 1 0 0 0 66 41 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 62 1 0 0 0 0 72 63 1 0 0 0 0 73 70 1 0 0 0 0 75 73 1 0 0 0 0 76 74 1 0 0 0 0 78 55 1 0 0 0 0 78 71 1 0 0 0 0 79 64 1 0 0 0 0 79 74 1 0 0 0 0 80 65 1 0 0 0 0 81 67 1 0 0 0 0 81 69 1 0 0 0 0 82 68 1 0 0 0 0 82 72 1 0 0 0 0 83 77 1 0 0 0 0 83 80 1 0 0 0 0 84 55 1 0 0 0 0 85 76 1 0 0 0 0 86 75 1 0 0 0 0 87 77 1 0 0 0 0 90 43 1 0 0 0 0 90 88 1 6 0 0 0 91 44 1 0 0 0 0 91 89 1 6 0 0 0 92 53 2 0 0 0 0 67 92 1 1 0 0 0 93 54 2 0 0 0 0 68 93 1 1 0 0 0 56 94 1 6 0 0 0 94 66 2 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 49 1 0 0 0 0 100 50 1 0 0 0 0 101 52 2 0 0 0 0 102 53 1 0 0 0 0 103 54 1 0 0 0 0 57104 1 1 0 0 0 58105 1 1 0 0 0 59106 1 1 0 0 0 60107 1 1 0 0 0 66108 1 4 0 0 0 69109 1 6 0 0 0 70110 1 1 0 0 0 71111 1 1 0 0 0 72112 1 6 0 0 0 73113 1 6 0 0 0 74114 1 6 0 0 0 75115 1 6 0 0 0 76116 1 1 0 0 0 77117 1 1 0 0 0 118 88 2 0 0 0 0 119 88 1 0 0 0 0 120 89 2 0 0 0 0 121 89 1 0 0 0 0 122 51 1 0 0 0 0 85122 1 6 0 0 0 123 62 1 0 0 0 0 123 84 1 0 0 0 0 124 61 1 0 0 0 0 124 86 1 0 0 0 0 125 64 1 0 0 0 0 125 85 1 0 0 0 0 126 65 1 0 0 0 0 126 87 1 0 0 0 0 78127 1 6 0 0 0 86127 1 1 0 0 0 79128 1 6 0 0 0 87128 1 1 0 0 0 80129 1 1 0 0 0 84129 1 1 0 0 0 63130 1 1 0 0 0 90130 1 1 0 0 0 131 81 1 0 0 0 0 131 90 1 0 0 0 0 132 82 1 0 0 0 0 132 91 1 0 0 0 0 83133 1 1 0 0 0 91133 1 1 0 0 0 134 20 1 0 0 0 0 135 21 1 0 0 0 0 55136 1 1 0 0 0 56137 1 6 0 0 0 57138 1 6 0 0 0 58139 1 6 0 0 0 59140 1 6 0 0 0 60141 1 1 0 0 0 61142 1 6 0 0 0 62143 1 6 0 0 0 63144 1 1 0 0 0 64145 1 1 0 0 0 65146 1 6 0 0 0 67147 1 1 0 0 0 68148 1 1 0 0 0 69149 1 1 0 0 0 70150 1 6 0 0 0 71151 1 6 0 0 0 72152 1 1 0 0 0 73153 1 6 0 0 0 74154 1 1 0 0 0 75155 1 1 0 0 0 76156 1 6 0 0 0 77157 1 1 0 0 0 78158 1 6 0 0 0 79159 1 6 0 0 0 80160 1 6 0 0 0 161 81 1 0 0 0 0 162 82 1 0 0 0 0 83163 1 6 0 0 0 84164 1 6 0 0 0 85165 1 1 0 0 0 86166 1 6 0 0 0 87167 1 6 0 0 0 M END > CHEM040496 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCC(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)CCCCCCCCCCCCCCC > InChI=1S/C91H161N3O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-66(108)94-56(57(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)51-122-85-76(116)74(114)79(64(49-99)125-85)128-87-77(117)83(80(65(50-100)126-87)129-84-55(42-52(3)101)78(71(111)62(47-97)123-84)127-86-75(115)73(113)70(110)61(46-96)124-86)133-91(89(120)121)44-59(106)68(93-54(5)103)82(132-91)72(112)63(48-98)130-90(88(118)119)43-58(105)67(92-53(4)102)81(131-90)69(109)60(107)45-95/h20-21,55-65,67-87,95-100,104-107,109-117H,6-19,22-51H2,1-5H3,(H,92,102)(H,93,103)(H,94,108)(H,118,119)(H,120,121)/b21-20+/t55-,56+,57-,58+,59+,60-,61-,62-,63-,64-,65-,67-,68-,69-,70+,71+,72-,73+,74-,75-,76-,77-,78-,79-,80+,81?,82?,83-,84+,85-,86+,87+,90-,91+/m1/s1 > VQZDLSBHQJDYTA-QZQOTICOSA-N > C91H161N3O39 > 1921.271 > 1920.070722376 > 42 > 294 > 211.77202889734477 > 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)-3-hydroxy-2-{[(15E)-1-hydroxytetracos-15-en-1-ylidene]amino}octadecyl]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 > 2.39 > 4.5991332125984075 > -4.39 > 1 > 6 > -2 > 3.249099938041589 > 2.2559214034286774 > 2.7525158057434282 > 684.5700000000005 > 467.4285999999995 > 66 > 0 > 7.82e-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)-3-hydroxy-2-{[(15E)-1-hydroxytetracos-15-en-1-ylidene]amino}octadecyl]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 (d18:0/24:1(15Z)) $$$$