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 -10.6342 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 4.3093 -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 -7.5508 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 8.0735 -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 -7.1981 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 11.6528 -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 13.0520 -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 -10.4878 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 -11.8024 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 12.8290 -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 12.7465 -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 14.8824 -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 12.0249 -5.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3221 -5.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0329 -5.0064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7510 -5.4124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4618 -4.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1800 -5.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8907 -4.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6088 -5.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3196 -4.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0378 -5.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7484 -4.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4667 -5.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1774 -4.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8956 -5.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6063 -4.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3245 -5.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0352 -4.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7534 -5.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7584 -6.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0254 -4.1813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4642 -4.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0280 -4.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3144 -3.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5991 -4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8855 -3.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1701 -4.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4565 -3.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7412 -4.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0276 -3.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3123 -4.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5987 -3.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8833 -4.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1697 -3.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4544 -4.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7408 -3.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7426 -2.9454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7433 -3.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4570 -4.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1723 -3.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8859 -4.2092 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 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 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102 87 1 0 0 0 0 102103 2 0 0 0 0 104 89 1 0 0 0 0 105104 1 0 0 0 0 106105 1 0 0 0 0 107106 1 0 0 0 0 M END > BMDB0011878 > bmdb > CCCCCCCCCCCCCCCCCC(=O)N[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)[C@H](O)CCCCCCCCCCCCCCC > InChI=1S/C74H134N2O31/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/h45-53,55-72,77-81,84-86,88-95H,5-42H2,1-4H3,(H,75,83)(H,76,87)(H,96,97)/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 > LKWJIDDAHYFIDX-SATSCFEWSA-N > C74H134N2O31 > 1547.8506 > 1546.89705558 > 31 > 171.16491159784823 > 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-octadecanamidooctadecyl]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 > 2.25 > 3.2036724949999975 > -3.98 > 1 > 5 > -1 > 11.748133532689511 > 2.8201219707706384 > -3.648377556084525 > 528.5500000000002 > 376.8696 > 54 > 0 > 1.61e-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-octadecanamidooctadecyl]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 > BMDB0011878 > Ganglioside GM1 (d18:0/18:0) $$$$