Mrv1572004261621222D 128131 0 0 1 0 999 V2000 2.7095 14.3414 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 4.4111 -10.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 14.0269 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 3.5812 13.2091 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 4.3439 12.8946 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 4.4528 12.0768 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 5.2155 11.7623 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 5.3245 10.9445 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 6.0872 10.6300 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 6.1961 9.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9588 9.4977 0.0000 C 0 0 0 0 0 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0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7610 -8.0794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9562 -8.0530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0752 -5.8513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9662 -5.0335 0.0000 C 0 0 2 0 0 0 0 0 0 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 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 1.1778 -10.6366 0.0000 C 0 0 0 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 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 4.9430 -8.1372 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 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 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 3.6246 -10.8037 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 1.8379 -0.7559 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 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 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 2.1648 -8.6191 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 1.5599 -11.3678 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 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 5.5424 9.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6125 10.0009 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 1.9468 -1.5737 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 3.3701 -8.6358 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 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 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 2.9383 -7.2737 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 1.1842 -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 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 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 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 19 2 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 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 18 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 42 40 1 0 0 0 0 50 3 1 0 0 0 0 50 43 1 0 0 0 0 51 4 1 4 0 0 0 52 43 1 6 0 0 0 53 49 1 0 0 0 0 54 41 1 0 0 0 0 54 53 1 0 0 0 0 55 44 1 0 0 0 0 56 45 1 0 0 0 0 57 46 1 1 0 0 0 58 47 1 6 0 0 0 59 48 1 1 0 0 0 60 42 1 0 0 0 0 61 55 1 0 0 0 0 62 52 1 0 0 0 0 63 56 1 0 0 0 0 64 57 1 0 0 0 0 64 62 1 0 0 0 0 66 65 1 0 0 0 0 68 58 1 0 0 0 0 68 65 1 0 0 0 0 69 59 1 0 0 0 0 70 61 1 0 0 0 0 70 63 1 0 0 0 0 71 67 1 0 0 0 0 71 69 1 0 0 0 0 72 52 1 0 0 0 0 73 66 1 0 0 0 0 74 67 1 0 0 0 0 76 44 1 0 0 0 0 76 75 1 6 0 0 0 77 51 2 0 0 0 0 61 77 1 1 0 0 0 53 78 1 6 0 0 0 78 60 2 0 0 0 0 79 45 1 0 0 0 0 80 46 1 0 0 0 0 81 47 1 0 0 0 0 82 48 1 0 0 0 0 83 50 2 0 0 0 0 84 51 1 0 0 0 0 54 85 1 1 0 0 0 55 86 1 1 0 0 0 56 87 1 1 0 0 0 60 88 1 4 0 0 0 62 89 1 1 0 0 0 63 90 1 6 0 0 0 64 91 1 6 0 0 0 65 92 1 6 0 0 0 66 93 1 1 0 0 0 67 94 1 1 0 0 0 95 75 2 0 0 0 0 96 75 1 0 0 0 0 97 49 1 0 0 0 0 73 97 1 6 0 0 0 98 57 1 0 0 0 0 98 72 1 0 0 0 0 99 58 1 0 0 0 0 99 73 1 0 0 0 0 100 59 1 0 0 0 0 100 74 1 0 0 0 0 68101 1 6 0 0 0 74101 1 1 0 0 0 69102 1 1 0 0 0 72102 1 1 0 0 0 103 70 1 0 0 0 0 103 76 1 0 0 0 0 71104 1 1 0 0 0 76104 1 1 0 0 0 105 19 1 0 0 0 0 106 20 1 0 0 0 0 52107 1 1 0 0 0 53108 1 6 0 0 0 54109 1 6 0 0 0 55110 1 6 0 0 0 56111 1 1 0 0 0 57112 1 6 0 0 0 58113 1 1 0 0 0 59114 1 6 0 0 0 61115 1 1 0 0 0 62116 1 6 0 0 0 63117 1 1 0 0 0 64118 1 6 0 0 0 65119 1 1 0 0 0 66120 1 6 0 0 0 67121 1 1 0 0 0 68122 1 6 0 0 0 69123 1 6 0 0 0 124 70 1 0 0 0 0 71125 1 6 0 0 0 72126 1 6 0 0 0 73127 1 1 0 0 0 74128 1 6 0 0 0 M END > CHEM040575 > 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])(O)CO)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)CCCCCCCCCCCCCCC > InChI=1S/C76H138N2O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(88)78-53(54(85)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-97-73-66(93)65(92)68(58(47-81)99-73)101-74-67(94)71(69(59(48-82)100-74)102-72-52(43-50(3)83)62(89)64(91)57(46-80)98-72)104-76(75(95)96)44-55(86)61(77-51(4)84)70(103-76)63(90)56(87)45-79/h19-20,52-59,61-74,79-82,85-87,89-94H,5-18,21-49H2,1-4H3,(H,77,84)(H,78,88)(H,95,96)/b20-19+/t52-,53+,54-,55+,56-,57-,58-,59-,61-,62-,63-,64+,65-,66-,67-,68-,69+,70?,71-,72+,73-,74+,76+/m1/s1 > VEBHQGGEXGFBMT-LMAZUSMDSA-N > C76H138N2O26 > 1495.928 > 1494.953782572 > 28 > 242 > 172.14252791724485 > 0 > 16 > 0 > 0 > (2S,4S,5R)-2-{[(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-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 4.65 > 9.161789283857104 > -4.90 > 1 > 4 > -1 > 5.3571220942423965 > 3.1050563136696554 > 2.555092764059705 > 456.38000000000017 > 383.4242999999997 > 58 > 0 > 1.87e-02 g/l > (2S,4S,5R)-2-{[(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-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GM2 (d18:0/26:1(17Z)) $$$$