Mrv0541 02241202232D 105109 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 16.3276 -5.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0326 -4.9868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7561 -5.3831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.4612 -4.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1848 -5.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8897 -4.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6134 -5.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3184 -4.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0420 -5.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7469 -4.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4707 -5.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1756 -4.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8992 -5.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6041 -4.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3279 -5.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0327 -4.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7564 -5.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7748 -6.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0138 -4.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4614 -4.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0158 -4.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2966 -3.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5869 -4.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8678 -3.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1581 -4.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4389 -3.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7292 -4.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0101 -3.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3004 -4.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5812 -3.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8716 -4.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1524 -3.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4427 -4.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7235 -3.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7140 -2.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7255 -3.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4447 -4.0306 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 M END > BMDB0011877 > 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)CCCCCCCCCCCCCCC > InChI=1S/C72H130N2O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45(82)44(74-52(85)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)40-96-68-60(92)58(90)63(50(38-78)99-68)102-70-61(93)66(105-72(71(94)95)34-46(83)53(73-42(4)81)65(104-72)54(86)47(84)35-75)64(51(39-79)100-70)103-67-43(33-41(3)80)62(56(88)49(37-77)97-67)101-69-59(91)57(89)55(87)48(36-76)98-69/h43-51,53-70,75-79,82-84,86-93H,5-40H2,1-4H3,(H,73,81)(H,74,85)(H,94,95)/t43-,44+,45-,46+,47-,48-,49-,50-,51-,53-,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,64+,65?,66-,67+,68-,69+,70+,72+/m1/s1 > YUAMVJNZYQNZQH-UOMNDENGSA-N > C72H130N2O31 > 1519.7974 > 1518.865755452 > 31 > 166.9314281580963 > 0 > 19 > 0 > 0 > (2S,4S,5R)-5-acetamido-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-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}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 1.96 > 2.314535164999998 > -3.79 > 1 > 5 > -1 > 11.748133532689511 > 2.8201219707706384 > -3.648377556084525 > 528.5500000000002 > 367.6676 > 52 > 0 > 2.45e-01 g/l > (2S,4S,5R)-5-acetamido-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-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}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0011877 > Ganglioside GM1 (d18:0/16:0) $$$$