Mrv0541 02241202342D 78 80 0 0 1 0 999 V2000 6.2105 -13.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5377 -12.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 -13.1944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 -12.0293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3650 -11.6855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0377 -12.1631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7876 -11.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8649 -10.9980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1923 -10.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4423 -10.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7696 -10.3865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8469 -9.5651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1514 -9.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3761 -9.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5530 -9.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 -10.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6686 -11.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1462 -10.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0123 -12.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3128 -10.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9985 -12.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3282 -7.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7469 -7.8923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3407 -8.6104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7595 -9.3211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5844 -9.3139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9907 -8.5958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5719 -7.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9679 -8.6939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0710 -9.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5157 -8.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2699 -7.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1454 -7.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9704 -7.2649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3817 -7.9800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2067 -7.9815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6204 -7.2678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2091 -6.5526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3842 -6.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6229 -5.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4454 -7.2692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6179 -8.6967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7342 -6.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3409 -6.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0519 -5.8266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7698 -6.2329 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4807 -5.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1988 -6.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9096 -5.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6276 -6.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3386 -5.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0565 -6.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7674 -5.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4854 -6.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1964 -5.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9143 -6.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6252 -5.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3433 -6.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0541 -5.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7721 -6.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7769 -7.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0447 -5.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4832 -5.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6183 -5.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9049 -4.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1893 -5.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4759 -4.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7604 -5.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0470 -4.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3315 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6181 -4.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9026 -5.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1891 -4.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4736 -5.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7602 -4.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7623 -3.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3338 -4.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0472 -5.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 1 0 0 0 8 20 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 6 0 0 0 12 13 1 0 0 0 0 12 15 1 1 0 0 0 13 14 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 23 22 1 1 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 1 0 0 0 25 26 1 0 0 0 0 25 20 1 1 0 0 0 26 27 1 0 0 0 0 26 30 1 6 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 34 33 1 1 0 0 0 33 43 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 29 1 6 0 0 0 36 37 1 0 0 0 0 36 42 1 1 0 0 0 37 38 1 0 0 0 0 37 41 1 6 0 0 0 38 39 1 0 0 0 0 38 40 1 1 0 0 0 44 40 1 0 0 0 0 45 44 1 0 0 0 0 46 45 1 0 0 0 0 47 46 1 0 0 0 0 48 47 2 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 46 61 1 1 0 0 0 45 62 1 6 0 0 0 63 60 1 0 0 0 0 65 64 1 0 0 0 0 66 65 1 0 0 0 0 67 66 1 0 0 0 0 68 67 1 0 0 0 0 69 68 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 62 75 1 0 0 0 0 76 75 2 0 0 0 0 77 64 1 0 0 0 0 78 77 1 0 0 0 0 M END > BMDB0011928 > 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](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/C55H100N2O21/c1-4-6-8-10-12-14-16-17-19-20-22-24-26-28-37(62)36(57-42(65)29-27-25-23-21-18-15-13-11-9-7-5-2)34-73-52-47(69)46(68)49(41(33-60)75-52)76-53-48(70)51(45(67)40(32-59)74-53)78-55(54(71)72)30-38(63)43(56-35(3)61)50(77-55)44(66)39(64)31-58/h26,28,36-41,43-53,58-60,62-64,66-70H,4-25,27,29-34H2,1-3H3,(H,56,61)(H,57,65)(H,71,72)/b28-26+/t36-,37+,38-,39+,40+,41+,43+,44+,45-,46+,47+,48+,49+,50?,51-,52+,53-,55-/m0/s1 > SAQKJEIUERPJFX-HBNCRRMFSA-N > C55H100N2O21 > 1125.3833 > 1124.681858272 > 21 > 127.04992500649277 > 0 > 14 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4S,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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.17 > 4.032312575666665 > -4.38 > 1 > 3 > -1 > 11.86644871366673 > 2.8378647826445436 > -3.6326129507222547 > 373.40999999999997 > 281.67159999999996 > 41 > 0 > 4.67e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4S,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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0011928 > Ganglioside GM3 (d18:1/14:0) $$$$