Mrv0541 02241202332D 86 88 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 4.7879 -13.1945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 -12.0294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3650 -11.6856 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 -11.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8650 -10.9981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1923 -10.5205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4423 -10.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7697 -10.3866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8470 -9.5652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1515 -9.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 -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 9.1463 -10.5907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0124 -12.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3129 -10.0693 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 8.3283 -7.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7470 -7.8923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3408 -8.6105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7596 -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 -8.5959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5720 -7.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9680 -8.6939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0711 -9.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5158 -8.6177 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 -7.2650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3818 -7.9801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2068 -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 12.2093 -6.5527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3843 -6.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6230 -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 12.6180 -8.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7343 -6.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3418 -6.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0519 -5.8239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7707 -6.2289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4808 -5.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1996 -6.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9097 -5.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6284 -6.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3386 -5.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0574 -6.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7674 -5.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4863 -6.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1964 -5.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9152 -6.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6253 -5.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3441 -6.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0541 -5.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7729 -6.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7793 -7.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0433 -4.9989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4831 -5.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7619 -4.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0472 -5.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3330 -4.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6182 -5.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9040 -4.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1893 -5.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4751 -4.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7604 -5.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0461 -4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3317 -4.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6170 -5.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9027 -4.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1880 -5.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4738 -4.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7591 -5.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0448 -4.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3301 -5.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6159 -4.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9011 -5.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1869 -4.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4722 -4.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7580 -4.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7586 -3.7619 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 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 62 1 0 0 0 0 85 86 2 0 0 0 0 M END > BMDB0011921 > 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)CCCCCCCCCCC\C=C/CCCCCCCC > InChI=1S/C63H116N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-50(73)65-44(45(70)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)42-81-60-55(77)54(76)57(49(41-68)83-60)84-61-56(78)59(53(75)48(40-67)82-61)86-63(62(79)80)38-46(71)51(64-43(3)69)58(85-63)52(74)47(72)39-66/h18-19,44-49,51-61,66-68,70-72,74-78H,4-17,20-42H2,1-3H3,(H,64,69)(H,65,73)(H,79,80)/b19-18-/t44-,45+,46-,47+,48+,49+,51+,52+,53-,54+,55+,56+,57+,58?,59-,60+,61-,63-/m0/s1 > GCOCNRSRHMEIET-HILFQRFJSA-N > C63H116N2O21 > 1237.5959 > 1236.807058784 > 21 > 144.21311529636532 > 0 > 14 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-[(13Z)-docos-13-enamido]-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-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 > 4.63 > 7.432954435666667 > -4.82 > 1 > 3 > -1 > 11.867964923722 > 2.8378647826459593 > -3.5170531529252926 > 373.40999999999997 > 318.6335999999999 > 49 > 0 > 1.85e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-[(13Z)-docos-13-enamido]-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-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 > BMDB0011921 > Ganglioside GM3 (d18:0/22:1(13Z)) $$$$