Mrv0541 02241202322D 80 82 0 0 1 0 999 V2000 6.2105 -13.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 -12.8508 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 6.3651 -11.6856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0378 -12.1633 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 -10.9982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1924 -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 -10.3867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8470 -9.5653 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 6.5531 -9.1482 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 8.6687 -11.2635 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 -12.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3283 -7.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7470 -7.8924 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 -9.3140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9908 -8.5959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5720 -7.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9680 -8.6940 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 -7.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 -7.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9706 -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 12.6206 -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 -6.5513 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 13.4456 -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 -6.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3412 -6.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0520 -5.8263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7701 -6.2324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4808 -5.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1990 -6.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9098 -5.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6279 -6.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3386 -5.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0567 -6.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7675 -5.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4857 -6.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1965 -5.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9145 -6.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6253 -5.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3435 -6.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0542 -5.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7723 -6.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7774 -7.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0447 -5.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4832 -5.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6184 -5.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9049 -4.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1894 -5.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4759 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7604 -5.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0470 -4.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3315 -5.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6180 -4.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9026 -5.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1891 -4.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4736 -5.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7601 -4.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7620 -3.7654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3338 -4.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0473 -5.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7627 -4.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4763 -5.0278 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 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 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 62 1 0 0 0 0 75 76 2 0 0 0 0 77 64 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 M END > BMDB0011915 > 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)CCCCCCCCCCCCCCC > InChI=1S/C57H106N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(64)38(59-44(67)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-75-54-49(71)48(70)51(43(35-62)77-54)78-55-50(72)53(47(69)42(34-61)76-55)80-57(56(73)74)32-40(65)45(58-37(3)63)52(79-57)46(68)41(66)33-60/h38-43,45-55,60-62,64-66,68-72H,4-36H2,1-3H3,(H,58,63)(H,59,67)(H,73,74)/t38-,39+,40-,41+,42+,43+,45+,46+,47-,48+,49+,50+,51+,52?,53-,54+,55-,57-/m0/s1 > RBTPLAKLLKHEMT-LFOAMVHVSA-N > C57H106N2O21 > 1155.4523 > 1154.728808464 > 21 > 132.87673597713473 > 0 > 14 > 0 > 0 > (2S,4S,5R)-5-acetamido-2-{[(2S,3R,4S,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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.59 > 5.1274641023333345 > -4.48 > 1 > 3 > -1 > 11.867964923722 > 2.8378647826459593 > -3.5170531529252926 > 373.40999999999997 > 289.91099999999994 > 44 > 0 > 3.83e-02 g/l > (2S,4S,5R)-5-acetamido-2-{[(2S,3R,4S,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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0011915 > Ganglioside GM3 (d18:0/16:0) $$$$