Mrv0541 02241202332D 82 84 0 0 1 0 999 V2000 6.2105 -13.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 -12.8507 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 5.6151 -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 -12.1632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7877 -11.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8649 -10.9981 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 -10.3866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8469 -9.5652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1515 -9.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3761 -9.4269 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 -10.7304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6686 -11.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1462 -10.5907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0124 -12.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3129 -10.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9986 -12.8476 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 8.3408 -8.6104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7595 -9.3212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5845 -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 -9.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5158 -8.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2700 -7.2689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1455 -7.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9705 -7.2649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3817 -7.9801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2067 -7.9816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6205 -7.2678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2092 -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 -5.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4455 -7.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6179 -8.6968 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 13.3426 -6.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0519 -5.8208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7715 -6.2242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4807 -5.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2003 -6.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9095 -5.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6292 -6.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3384 -5.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0580 -6.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7672 -5.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4869 -6.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1961 -5.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9158 -6.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6249 -5.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3446 -6.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0537 -5.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7734 -6.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7819 -7.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0414 -4.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4827 -5.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9012 -4.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1873 -4.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4722 -4.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7584 -4.9797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0433 -4.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3294 -4.9818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6143 -4.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9005 -4.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1854 -4.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4710 -4.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7571 -4.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0420 -4.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3281 -4.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6131 -4.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8992 -4.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1841 -4.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4703 -4.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7552 -4.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7540 -3.7572 0.0000 O 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 1 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 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 2 0 0 0 0 62 81 1 0 0 0 0 M END > BMDB0011918 > 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](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)CCCCCCC\C=C/CCCCCCCC > InChI=1S/C59H108N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h18-19,40-45,47-57,62-64,66-68,70-74H,4-17,20-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/b19-18-/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54?,55-,56+,57-,59-/m0/s1 > YFBRDNHJGLKDRI-QCFZJGSMSA-N > C59H108N2O21 > 1181.4896 > 1180.744458528 > 21 > 135.42726330695422 > 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)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadecyl]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 > 3.92 > 5.654679775666667 > -4.58 > 1 > 3 > -1 > 11.867964923722 > 2.8378647826459593 > -3.5170531529252926 > 373.40999999999997 > 300.2295999999999 > 45 > 0 > 3.07e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadecyl]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 > BMDB0011918 > Ganglioside GM3 (d18:0/18:1(9Z)) $$$$