Mrv1572004261620172D 161166 0 0 1 0 999 V2000 9.3558 7.7363 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 -9.5092 -7.9051 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 8.7021 7.2331 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 7.9394 7.5476 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 7.2857 7.0444 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 6.5230 7.3589 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 5.8693 6.8557 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 5.9782 6.0379 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 5.3245 5.5346 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 5.4334 4.7169 0.0000 C 0 0 0 0 0 0 0 0 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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 -7.0965 -9.4369 0.0000 C 0 0 2 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 -8.2427 -7.2433 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 -8.1826 -5.8157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5112 -6.7751 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 -6.0069 -6.7949 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 -9.4491 -6.4774 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 0 0 0 0 0 0 0 0 1.1842 -1.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1271 -8.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 -10.8037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5341 -5.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -8.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 -0.7559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7699 -7.3475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 -7.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 -7.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5517 -8.1159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 -6.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2035 -4.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 -10.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 -8.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0602 -10.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6647 -10.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5599 -11.3678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -10.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5397 -7.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 -8.2417 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 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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 -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 0.3125 -5.5368 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 0.6394 -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 -6.2747 -7.6923 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 -6.4428 -8.9337 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 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0 0 85 38 1 0 0 0 0 85 83 1 6 0 0 0 86 47 2 0 0 0 0 61 86 1 6 0 0 0 87 48 2 0 0 0 0 62 87 1 1 0 0 0 50 88 1 6 0 0 0 88 60 2 0 0 0 0 89 39 1 0 0 0 0 90 40 1 0 0 0 0 91 41 1 0 0 0 0 92 42 1 0 0 0 0 93 43 1 0 0 0 0 94 44 1 0 0 0 0 95 46 2 0 0 0 0 96 47 1 0 0 0 0 97 48 1 0 0 0 0 51 98 1 1 0 0 0 52 99 1 6 0 0 0 53100 1 1 0 0 0 54101 1 6 0 0 0 55102 1 6 0 0 0 60103 1 4 0 0 0 63104 1 1 0 0 0 64105 1 1 0 0 0 65106 1 1 0 0 0 66107 1 6 0 0 0 67108 1 6 0 0 0 68109 1 1 0 0 0 69110 1 6 0 0 0 70111 1 1 0 0 0 112 82 2 0 0 0 0 113 82 1 0 0 0 0 114 83 2 0 0 0 0 115 83 1 0 0 0 0 116 45 1 0 0 0 0 79116 1 6 0 0 0 117 56 1 0 0 0 0 117 78 1 0 0 0 0 118 57 1 0 0 0 0 118 80 1 0 0 0 0 119 58 1 0 0 0 0 119 79 1 0 0 0 0 120 59 1 0 0 0 0 120 81 1 0 0 0 0 71121 1 6 0 0 0 80121 1 1 0 0 0 72122 1 6 0 0 0 81122 1 1 0 0 0 73123 1 1 0 0 0 78123 1 1 0 0 0 124 74 1 0 0 0 0 124 84 1 0 0 0 0 125 75 1 0 0 0 0 125 85 1 0 0 0 0 76126 1 1 0 0 0 84126 1 6 0 0 0 77127 1 1 0 0 0 85127 1 1 0 0 0 128 16 1 0 0 0 0 129 18 1 0 0 0 0 49130 1 1 0 0 0 50131 1 6 0 0 0 51132 1 6 0 0 0 52133 1 1 0 0 0 53134 1 6 0 0 0 54135 1 6 0 0 0 55136 1 6 0 0 0 56137 1 6 0 0 0 57138 1 6 0 0 0 58139 1 1 0 0 0 59140 1 6 0 0 0 61141 1 6 0 0 0 62142 1 1 0 0 0 63143 1 6 0 0 0 64144 1 1 0 0 0 65145 1 6 0 0 0 66146 1 6 0 0 0 67147 1 1 0 0 0 68148 1 6 0 0 0 69149 1 1 0 0 0 70150 1 1 0 0 0 71151 1 6 0 0 0 72152 1 6 0 0 0 73153 1 6 0 0 0 154 74 1 0 0 0 0 155 75 1 0 0 0 0 76156 1 6 0 0 0 77157 1 6 0 0 0 78158 1 6 0 0 0 79159 1 1 0 0 0 80160 1 6 0 0 0 81161 1 6 0 0 0 M END > CHEM040477 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(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@@]5(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O5)[C@]([H])(O)[C@]([H])(O)CO)C(O)=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])(O)CO)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)CCCCCCCCCCCCCCC > InChI=1S/C85H149N3O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(103)88-50(51(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-116-79-68(109)67(108)72(58(43-93)119-79)122-81-70(111)77(127-85(83(114)115)38-53(100)62(87-48(5)97)75(125-85)64(105)55(102)40-90)73(59(44-94)120-81)123-78-49(36-46(3)95)71(65(106)56(41-91)117-78)121-80-69(110)76(66(107)57(42-92)118-80)126-84(82(112)113)37-52(99)61(86-47(4)96)74(124-84)63(104)54(101)39-89/h16,18,49-59,61-81,89-94,98-102,104-111H,6-15,17,19-45H2,1-5H3,(H,86,96)(H,87,97)(H,88,103)(H,112,113)(H,114,115)/b18-16+/t49-,50+,51-,52+,53+,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72-,73+,74?,75?,76+,77-,78+,79-,80+,81+,84+,85+/m1/s1 > DQPOXBFRLILIST-ALZIYVRFSA-N > C85H149N3O39 > 1837.109 > 1835.97682199 > 42 > 276 > 197.57757939349418 > 0 > 24 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 1.70 > 1.9583257618839622 > -4.07 > 1 > 6 > -2 > 3.276073056093924 > 2.799277339558653 > 2.32030334962007 > 684.5700000000005 > 439.8225999999995 > 60 > 0 > 1.56e-01 g/l > (2S,4S,5R)-2-{[(2R,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2S,4S,5R)-2-carboxy-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GD1a (d18:0/18:1(11Z)) $$$$