Mrv0541 02241202272D 103107 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 6.0896 -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 7.4775 -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 -8.1213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0735 -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 9.2654 -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 -10.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7134 -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 9.9190 -7.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7022 -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 -7.1674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3182 -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 -11.5577 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 14.5756 -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 13.1172 -11.3514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6158 -10.6942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2959 -9.9337 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 -11.2483 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 -11.8025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4661 -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 10.6906 -10.9964 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 12.8291 -9.1314 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 14.4344 -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 13.4536 -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 14.1463 -6.6439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8679 -6.2439 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 15.5749 -6.6690 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 12.0250 -5.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3213 -5.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0330 -5.0091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7503 -5.4165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4618 -4.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1793 -5.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8907 -4.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6081 -5.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3197 -4.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0370 -5.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7486 -4.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4660 -5.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1776 -4.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8950 -5.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6065 -4.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3239 -5.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0354 -4.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7528 -5.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7560 -6.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0271 -4.1841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4644 -4.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6007 -4.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8878 -3.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1717 -4.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4589 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7428 -4.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0300 -3.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3138 -4.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6011 -3.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8850 -4.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1721 -3.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4560 -4.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7432 -3.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7465 -2.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3168 -3.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0296 -4.2249 0.0000 C 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 1 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 87100 1 0 0 0 0 101100 2 0 0 0 0 102 89 1 0 0 0 0 103102 1 0 0 0 0 M END > BMDB0011890 > 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)CCCCCCCCCCCCC > InChI=1S/C70H124N2O31/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-43(80)42(72-50(83)30-28-26-24-22-19-16-14-12-10-8-6-2)38-94-66-58(90)56(88)61(48(36-76)97-66)100-68-59(91)64(103-70(69(92)93)32-44(81)51(71-40(4)79)63(102-70)52(84)45(82)33-73)62(49(37-77)98-68)101-65-41(31-39(3)78)60(54(86)47(35-75)95-65)99-67-57(89)55(87)53(85)46(34-74)96-67/h27,29,41-49,51-68,73-77,80-82,84-91H,5-26,28,30-38H2,1-4H3,(H,71,79)(H,72,83)(H,92,93)/b29-27+/t41-,42+,43-,44+,45-,46-,47-,48-,49-,51-,52-,53+,54+,55+,56-,57-,58-,59-,60-,61-,62+,63?,64-,65+,66-,67+,68+,70+/m1/s1 > ZOILLGXBGMZIFX-KXOWSWJMSA-N > C70H124N2O31 > 1489.7284 > 1488.81880526 > 31 > 161.73763418242527 > 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-tetradecanamidooctadec-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 > 1.63 > 1.2193836383333276 > -3.63 > 1 > 5 > -1 > 11.748133452930846 > 2.820121970770638 > -3.648377556084525 > 528.5500000000002 > 359.4282 > 49 > 0 > 3.53e-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-tetradecanamidooctadec-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 > BMDB0011890 > Ganglioside GM1 (d18:1/14:0) $$$$