Mrv1572004261623062D 178183 0 0 1 0 999 V2000 12.4066 11.8881 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 6.6190 -0.3820 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 5.3748 -9.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7529 11.3849 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 10.9902 11.6994 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 10.3364 11.1961 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 9.5737 11.5107 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 8.9200 11.0074 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 8.1573 11.3220 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 7.5036 10.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 -2.8318 0.0000 C 0 0 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0 0 0 1.4021 -8.3046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8379 -6.1658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0144 -8.4933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0871 -2.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5713 -5.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 -8.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 1.2931 -7.4868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9288 -2.1775 0.0000 C 0 0 0 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 4.6915 -2.4921 0.0000 C 0 0 1 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 7.0508 -1.7441 0.0000 N 0 0 0 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 7.9144 -4.4684 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 0.2035 -4.7190 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 3.8199 -1.3597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 -2.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 -8.0961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3828 -7.9074 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 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 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 4.2493 -3.1885 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 5.3006 -3.0485 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 8.3752 9.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 9.8122 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 6.4417 -1.1877 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 7.3053 -3.9120 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 5.0135 -4.6509 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 5.4780 -2.2427 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 -3.6099 -8.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8735 -2.5499 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 3.8071 -3.8850 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 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 0.6394 -7.9901 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 6.2669 -3.6043 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 1.9022 -8.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 8 2 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 19 1 0 0 0 0 22 21 2 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 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 20 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 42 40 1 0 0 0 0 43 41 1 0 0 0 0 44 42 1 0 0 0 0 56 3 1 0 0 0 0 56 45 1 0 0 0 0 57 4 1 4 0 0 0 58 5 1 4 0 0 0 59 6 1 4 0 0 0 60 45 1 6 0 0 0 61 55 1 0 0 0 0 62 43 1 0 0 0 0 62 61 1 0 0 0 0 63 46 1 0 0 0 0 64 47 1 0 0 0 0 65 48 1 0 0 0 0 66 49 1 0 0 0 0 67 50 1 1 0 0 0 68 51 1 0 0 0 0 69 52 1 0 0 0 0 70 53 1 6 0 0 0 71 54 1 1 0 0 0 72 44 1 0 0 0 0 73 63 1 0 0 0 0 74 64 1 0 0 0 0 75 65 1 0 0 0 0 76 60 1 0 0 0 0 77 66 1 0 0 0 0 78 67 1 0 0 0 0 78 76 1 0 0 0 0 79 68 1 0 0 0 0 80 69 1 0 0 0 0 82 81 1 0 0 0 0 84 70 1 0 0 0 0 84 81 1 0 0 0 0 85 71 1 0 0 0 0 86 73 1 0 0 0 0 86 77 1 0 0 0 0 87 74 1 0 0 0 0 87 79 1 0 0 0 0 88 75 1 0 0 0 0 88 80 1 0 0 0 0 89 83 1 0 0 0 0 89 85 1 0 0 0 0 90 60 1 0 0 0 0 91 82 1 0 0 0 0 92 83 1 0 0 0 0 96 46 1 0 0 0 0 96 93 1 1 0 0 0 97 47 1 0 0 0 0 97 94 1 6 0 0 0 98 48 1 0 0 0 0 98 95 1 6 0 0 0 99 57 2 0 0 0 0 73 99 1 6 0 0 0 100 58 2 0 0 0 0 74100 1 1 0 0 0 101 59 2 0 0 0 0 75101 1 1 0 0 0 61102 1 6 0 0 0 102 72 2 0 0 0 0 103 49 1 0 0 0 0 104 50 1 0 0 0 0 105 51 1 0 0 0 0 106 52 1 0 0 0 0 107 53 1 0 0 0 0 108 54 1 0 0 0 0 109 56 2 0 0 0 0 110 57 1 0 0 0 0 111 58 1 0 0 0 0 112 59 1 0 0 0 0 62113 1 1 0 0 0 63114 1 6 0 0 0 64115 1 1 0 0 0 65116 1 1 0 0 0 66117 1 1 0 0 0 72118 1 4 0 0 0 76119 1 1 0 0 0 77120 1 6 0 0 0 78121 1 6 0 0 0 79122 1 6 0 0 0 80123 1 6 0 0 0 81124 1 6 0 0 0 82125 1 1 0 0 0 83126 1 1 0 0 0 127 93 2 0 0 0 0 128 93 1 0 0 0 0 129 94 2 0 0 0 0 130 94 1 0 0 0 0 131 95 2 0 0 0 0 132 95 1 0 0 0 0 133 55 1 0 0 0 0 91133 1 6 0 0 0 134 67 1 0 0 0 0 134 90 1 0 0 0 0 135 70 1 0 0 0 0 135 91 1 0 0 0 0 136 71 1 0 0 0 0 136 92 1 0 0 0 0 84137 1 6 0 0 0 92137 1 1 0 0 0 85138 1 1 0 0 0 90138 1 1 0 0 0 68139 1 1 0 0 0 96139 1 6 0 0 0 69140 1 1 0 0 0 97140 1 1 0 0 0 141 86 1 0 0 0 0 141 96 1 0 0 0 0 142 87 1 0 0 0 0 142 97 1 0 0 0 0 143 88 1 0 0 0 0 143 98 1 0 0 0 0 89144 1 1 0 0 0 98144 1 1 0 0 0 145 21 1 0 0 0 0 146 22 1 0 0 0 0 60147 1 1 0 0 0 61148 1 6 0 0 0 62149 1 6 0 0 0 63150 1 1 0 0 0 64151 1 6 0 0 0 65152 1 6 0 0 0 66153 1 1 0 0 0 67154 1 6 0 0 0 68155 1 1 0 0 0 69156 1 1 0 0 0 70157 1 1 0 0 0 71158 1 6 0 0 0 73159 1 6 0 0 0 74160 1 1 0 0 0 75161 1 1 0 0 0 76162 1 6 0 0 0 77163 1 6 0 0 0 78164 1 6 0 0 0 79165 1 1 0 0 0 80166 1 1 0 0 0 81167 1 1 0 0 0 82168 1 6 0 0 0 83169 1 1 0 0 0 84170 1 6 0 0 0 85171 1 6 0 0 0 172 86 1 0 0 0 0 173 87 1 0 0 0 0 174 88 1 0 0 0 0 89175 1 6 0 0 0 90176 1 6 0 0 0 91177 1 1 0 0 0 92178 1 6 0 0 0 M END > CHEM040614 > chemdb > [H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCCCC(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@@]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])(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(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)CCCCCCCCCCCCCCC > InChI=1S/C98H172N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(118)102-61(62(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-133-91-82(125)81(124)84(70(53-107)135-91)137-92-83(126)89(85(71(54-108)136-92)138-90-60(45-56(3)109)76(119)78(121)67(50-104)134-90)144-98(95(131)132)48-65(116)75(101-59(6)112)88(143-98)80(123)69(52-106)140-97(94(129)130)47-64(115)74(100-58(5)111)87(142-97)79(122)68(51-105)139-96(93(127)128)46-63(114)73(99-57(4)110)86(141-96)77(120)66(117)49-103/h21-22,60-71,73-92,103-108,113-117,119-126H,7-20,23-55H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,118)(H,127,128)(H,129,130)(H,131,132)/b22-21+/t60-,61+,62-,63+,64+,65+,66-,67-,68-,69-,70-,71-,73-,74-,75-,76-,77-,78+,79-,80-,81-,82-,83-,84-,85+,86?,87?,88?,89-,90+,91-,92+,96-,97-,98+/m1/s1 > CXTLZMPDZVHUII-LNOVHPSJSA-N > C98H172N4O42 > 2078.44 > 2077.144615594 > 46 > 316 > 227.05155631797066 > 0 > 26 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(17E)-1-hydroxyhexacos-17-en-1-ylidene]amino}octadecyl]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-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 > 2.27 > 5.591164740333079 > -4.64 > 1 > 6 > -3 > 2.553879947331151 > 2.1082776685799653 > 3.3622223669561406 > 754.4600000000006 > 505.0102999999995 > 72 > 0 > 4.77e-02 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-{[(17E)-1-hydroxyhexacos-17-en-1-ylidene]amino}octadecyl]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-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 GT2 (d18:0/26:1(17Z)) $$$$