Mrv1572004261621212D 126129 0 0 1 0 999 V2000 2.1648 13.0204 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 2.9274 12.7059 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 3.0364 11.8881 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 3.7991 11.5736 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 3.9080 10.7558 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 4.6707 10.4413 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 4.7797 9.6235 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 5.5424 9.3090 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 5.6513 8.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 8.1767 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 5.8693 6.8557 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 5.3245 5.5346 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 0 0 0 0 4.7797 4.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 -3.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8886 3.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9562 -2.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2349 2.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -2.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3439 2.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5397 -2.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6901 1.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 -2.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -2.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 0.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -2.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 -0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -10.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 -10.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -8.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4114 -6.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 -5.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 -7.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 -3.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 -10.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5884 -9.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 -9.1853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0558 -2.3915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2931 -2.0770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0155 -10.2473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5475 -7.8301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3024 -7.5497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4916 -5.6626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1233 -7.6756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6006 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -9.4415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8472 -8.8708 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 4.9976 7.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0678 8.6799 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 18 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 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 48 3 1 0 0 0 0 48 41 1 0 0 0 0 49 4 1 4 0 0 0 50 41 1 6 0 0 0 51 47 1 0 0 0 0 52 39 1 0 0 0 0 52 51 1 0 0 0 0 53 42 1 0 0 0 0 54 43 1 0 0 0 0 55 44 1 1 0 0 0 56 45 1 6 0 0 0 57 46 1 1 0 0 0 58 40 1 0 0 0 0 59 53 1 0 0 0 0 60 50 1 0 0 0 0 61 54 1 0 0 0 0 62 55 1 0 0 0 0 62 60 1 0 0 0 0 64 63 1 0 0 0 0 66 56 1 0 0 0 0 66 63 1 0 0 0 0 67 57 1 0 0 0 0 68 59 1 0 0 0 0 68 61 1 0 0 0 0 69 65 1 0 0 0 0 69 67 1 0 0 0 0 70 50 1 0 0 0 0 71 64 1 0 0 0 0 72 65 1 0 0 0 0 74 42 1 0 0 0 0 74 73 1 6 0 0 0 75 49 2 0 0 0 0 59 75 1 1 0 0 0 51 76 1 6 0 0 0 76 58 2 0 0 0 0 77 43 1 0 0 0 0 78 44 1 0 0 0 0 79 45 1 0 0 0 0 80 46 1 0 0 0 0 81 48 2 0 0 0 0 82 49 1 0 0 0 0 52 83 1 1 0 0 0 53 84 1 1 0 0 0 54 85 1 1 0 0 0 58 86 1 4 0 0 0 60 87 1 1 0 0 0 61 88 1 6 0 0 0 62 89 1 6 0 0 0 63 90 1 6 0 0 0 64 91 1 1 0 0 0 65 92 1 1 0 0 0 93 73 2 0 0 0 0 94 73 1 0 0 0 0 95 47 1 0 0 0 0 71 95 1 6 0 0 0 96 55 1 0 0 0 0 96 70 1 0 0 0 0 97 56 1 0 0 0 0 97 71 1 0 0 0 0 98 57 1 0 0 0 0 98 72 1 0 0 0 0 66 99 1 6 0 0 0 72 99 1 1 0 0 0 67100 1 1 0 0 0 70100 1 1 0 0 0 101 68 1 0 0 0 0 101 74 1 0 0 0 0 69102 1 1 0 0 0 74102 1 1 0 0 0 103 19 1 0 0 0 0 104 20 1 0 0 0 0 50105 1 1 0 0 0 51106 1 6 0 0 0 52107 1 6 0 0 0 53108 1 6 0 0 0 54109 1 1 0 0 0 55110 1 6 0 0 0 56111 1 1 0 0 0 57112 1 6 0 0 0 59113 1 1 0 0 0 60114 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 6 0 0 0 122 68 1 0 0 0 0 69123 1 6 0 0 0 70124 1 6 0 0 0 71125 1 1 0 0 0 72126 1 6 0 0 0 M END > CHEM040572 > 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@@]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/C74H134N2O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(86)76-51(52(83)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-95-71-64(91)63(90)66(56(45-79)97-71)99-72-65(92)69(67(57(46-80)98-72)100-70-50(41-48(3)81)60(87)62(89)55(44-78)96-70)102-74(73(93)94)42-53(84)59(75-49(4)82)68(101-74)61(88)54(85)43-77/h19-20,50-57,59-72,77-80,83-85,87-92H,5-18,21-47H2,1-4H3,(H,75,82)(H,76,86)(H,93,94)/b20-19+/t50-,51+,52-,53+,54-,55-,56-,57-,59-,60-,61-,62+,63-,64-,65-,66-,67+,68?,69-,70+,71-,72+,74+/m1/s1 > YSQMCHDYZPIFEM-WCYFIHDWSA-N > C74H134N2O26 > 1467.874 > 1466.922482443 > 28 > 236 > 168.7488589959059 > 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-{[(15E)-1-hydroxytetracos-15-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 > 4.36 > 8.272651953857105 > -4.85 > 1 > 4 > -1 > 5.3571220942423965 > 3.1050563136696554 > 2.555092764059705 > 456.38000000000017 > 374.2222999999997 > 56 > 0 > 2.06e-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-{[(15E)-1-hydroxytetracos-15-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 (d18:0/24:1(15Z)) $$$$