Mrv0541 02241202272D 107111 0 0 1 0 999 V2000 5.5013 -7.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 -8.2302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1014 -8.8007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2975 -9.6020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0896 -9.8328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6855 -9.2623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4894 -8.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 -9.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2856 -10.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -10.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 -8.5698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7093 -7.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2772 -6.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4733 -7.5509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8774 -8.1214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0735 -8.9227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8655 -9.1535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4615 -8.5831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2654 -7.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2535 -8.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0616 -9.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0853 -7.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4852 -6.5186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5173 -10.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7134 -11.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7769 -10.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9190 -7.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7023 -7.4573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8695 -8.2651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6528 -8.5242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2688 -7.9753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1015 -7.1675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3183 -6.9085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7175 -6.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0521 -8.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8201 -9.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7632 -6.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7543 -11.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2557 -12.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5757 -12.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4372 -12.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1173 -11.3515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6159 -10.6942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2959 -9.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4774 -9.8306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9788 -10.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2987 -11.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8001 -11.9056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9816 -11.8025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4662 -12.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7969 -13.2682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6907 -10.9964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1201 -12.6661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8291 -9.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3905 -8.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5298 -9.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4344 -10.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7466 -4.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4537 -5.3940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4391 -6.2188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1463 -6.6439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8679 -6.2440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8824 -5.4191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1753 -4.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6040 -5.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5750 -6.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1318 -7.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0250 -5.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3183 -5.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0330 -5.0199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7473 -5.4327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4620 -5.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1763 -5.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8909 -5.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6052 -5.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3200 -5.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0342 -5.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7488 -5.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4632 -5.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1778 -5.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8921 -5.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6068 -5.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3211 -5.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0357 -5.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7501 -5.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7469 -6.2577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0333 -4.1948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4648 -5.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8977 -3.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1785 -4.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4689 -3.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7497 -4.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0401 -3.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3208 -4.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6111 -3.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8967 -3.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1776 -4.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4679 -3.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7487 -4.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0391 -3.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3198 -4.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6102 -3.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8910 -4.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1813 -3.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4622 -4.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7525 -3.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7621 -2.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 1 0 0 0 4 5 1 0 0 0 0 4 10 1 1 0 0 0 5 6 1 0 0 0 0 5 9 1 6 0 0 0 6 7 1 0 0 0 0 6 8 1 1 0 0 0 14 13 1 1 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 1 0 0 0 16 17 1 0 0 0 0 16 8 1 1 0 0 0 17 18 1 0 0 0 0 17 21 1 6 0 0 0 18 19 1 0 0 0 0 18 20 1 1 0 0 0 24 21 1 0 0 0 0 25 24 1 0 0 0 0 26 24 2 0 0 0 0 28 27 1 1 0 0 0 27 37 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 20 1 1 0 0 0 30 31 1 0 0 0 0 30 36 1 1 0 0 0 31 32 1 0 0 0 0 31 35 1 6 0 0 0 32 33 1 0 0 0 0 32 34 1 1 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 42 41 1 1 0 0 0 42 43 1 0 0 0 0 42 47 1 0 0 0 0 43 44 1 0 0 0 0 43 57 1 6 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 54 1 1 0 0 0 45 36 1 6 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 6 0 0 0 49 50 1 0 0 0 0 49 52 1 1 0 0 0 50 51 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 59 58 1 1 0 0 0 58 68 1 0 0 0 0 59 60 1 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 60 34 1 6 0 0 0 61 62 1 0 0 0 0 61 67 1 1 0 0 0 62 63 1 0 0 0 0 62 66 1 6 0 0 0 63 64 1 0 0 0 0 63 65 1 1 0 0 0 69 65 1 0 0 0 0 70 69 1 0 0 0 0 71 70 1 0 0 0 0 72 71 1 0 0 0 0 73 72 2 0 0 0 0 74 73 1 0 0 0 0 75 74 1 0 0 0 0 76 75 1 0 0 0 0 77 76 1 0 0 0 0 78 77 1 0 0 0 0 79 78 1 0 0 0 0 80 79 1 0 0 0 0 81 80 1 0 0 0 0 82 81 1 0 0 0 0 83 82 1 0 0 0 0 84 83 1 0 0 0 0 85 84 1 0 0 0 0 71 86 1 1 0 0 0 70 87 1 6 0 0 0 88 85 1 0 0 0 0 90 89 1 0 0 0 0 91 90 1 0 0 0 0 92 91 1 0 0 0 0 93 92 1 0 0 0 0 94 93 1 0 0 0 0 95 94 1 0 0 0 0 96 95 2 0 0 0 0 97 96 1 0 0 0 0 98 97 1 0 0 0 0 99 98 1 0 0 0 0 100 99 1 0 0 0 0 101100 1 0 0 0 0 102101 1 0 0 0 0 103102 1 0 0 0 0 104103 1 0 0 0 0 105104 1 0 0 0 0 106105 1 0 0 0 0 107106 2 0 0 0 0 87106 1 0 0 0 0 M END > BMDB0011891 > bmdb > CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/CCCCCC > InChI=1S/C74H130N2O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-54(87)76-46(47(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)42-98-70-62(94)60(92)65(52(40-80)101-70)104-72-63(95)68(107-74(73(96)97)36-48(85)55(75-44(4)83)67(106-74)56(88)49(86)37-77)66(53(41-81)102-72)105-69-45(35-43(3)82)64(58(90)51(39-79)99-69)103-71-61(93)59(91)57(89)50(38-78)100-71/h15,17,31,33,45-53,55-72,77-81,84-86,88-95H,5-14,16,18-30,32,34-42H2,1-4H3,(H,75,83)(H,76,87)(H,96,97)/b17-15-,33-31+/t45-,46+,47-,48+,49-,50-,51-,52-,53-,55-,56-,57+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67?,68-,69+,70-,71+,72+,74+/m1/s1 > CDOUYQKOBIMCFX-SOTPFQQESA-N > C74H130N2O31 > 1543.8188 > 1542.865755452 > 31 > 168.90000950437064 > 0 > 19 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadec-4-en-1-yl]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}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 2.33 > 2.6357366416666643 > -4.04 > 1 > 5 > -1 > 11.748133452930846 > 2.820121970770638 > -3.648377556084525 > 528.5500000000002 > 378.94879999999995 > 52 > 0 > 1.39e-01 g/l > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadec-4-en-1-yl]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}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0011891 > Ganglioside GM1 (d18:1/18:1(11Z)) $$$$