Mrv0541 02241202242D 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 -8.2301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1014 -8.8006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2975 -9.6019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0895 -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 7.4775 -9.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2856 -10.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 -10.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3093 -8.5697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 -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 -7.5508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8774 -8.1213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0734 -8.9226 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 -8.5830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2653 -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 -9.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0853 -7.8904 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 -10.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7133 -11.1776 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 9.9189 -7.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7022 -7.4572 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 11.6527 -8.5241 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 -7.1674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3182 -6.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7175 -6.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0520 -8.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8200 -9.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7632 -6.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7542 -11.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2556 -12.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5756 -12.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4371 -12.1119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1172 -11.3514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6158 -10.6941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2958 -9.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4774 -9.8305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9788 -10.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2986 -11.2483 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 -11.8024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4661 -12.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7968 -13.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6906 -10.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1200 -12.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8290 -9.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3904 -8.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5298 -9.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4343 -10.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7465 -4.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4536 -5.3939 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 14.1462 -6.6438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8678 -6.2439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8823 -5.4190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1752 -4.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6039 -5.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5749 -6.6689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1317 -7.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0249 -5.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3161 -5.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0329 -5.0271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7451 -5.4435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4618 -5.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1740 -5.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8907 -5.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6030 -5.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3197 -5.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0319 -5.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7486 -5.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4608 -5.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1775 -5.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8898 -5.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6065 -5.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3187 -5.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0354 -5.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7476 -5.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7405 -6.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0374 -4.2020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4645 -5.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9028 -4.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1816 -4.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4742 -3.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7529 -4.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0454 -3.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3241 -4.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6166 -3.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9023 -3.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1810 -4.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4736 -3.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7523 -4.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0448 -3.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3236 -4.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6160 -3.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8948 -4.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1873 -3.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4661 -4.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7586 -3.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7723 -2.9766 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 1 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 > BMDB0011879 > bmdb > CCCCCCCCCCCCCCC[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/C74H132N2O31/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/h15,17,45-53,55-72,77-81,84-86,88-95H,5-14,16,18-42H2,1-4H3,(H,75,83)(H,76,87)(H,96,97)/b17-15-/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 > HQUWRBHYIVPMNV-RURNQKENSA-N > C74H132N2O31 > 1545.8347 > 1544.881405516 > 31 > 168.18695206031535 > 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)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadecyl]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 > 2.84175083833333 > -3.98 > 1 > 5 > -1 > 11.748133532689511 > 2.8201219707706384 > -3.648377556084525 > 528.5500000000002 > 377.98619999999994 > 53 > 0 > 1.62e-01 g/l > (2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(11Z)-octadec-11-enamido]octadecyl]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 > BMDB0011879 > Ganglioside GM1 (d18:0/18:1(11Z)) $$$$