Mrv1652310011601122D 120123 0 0 1 0 999 V2000 -0.2210 10.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 16.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6000 24.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2587 22.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 11.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 15.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 16.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 12.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 15.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 11.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 15.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 15.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 11.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3004 11.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9241 11.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7036 11.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3004 15.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3272 10.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1068 11.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9241 14.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2627 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7036 15.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0423 12.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3272 14.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1982 13.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1068 14.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9119 21.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6377 19.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1860 23.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2518 18.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1853 21.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8755 14.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9132 14.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3796 24.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4338 22.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1336 14.1229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9777 13.3127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0678 22.8050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2364 20.6825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4064 23.6151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8755 18.4436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7617 20.7211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2518 15.2030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7304 14.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8473 23.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4115 20.6953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2505 22.8050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.6550 18.7136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1630 20.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7841 16.5533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0046 16.2832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1228 17.3634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4077 16.0132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4710 22.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9879 19.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2787 18.1735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8486 15.4731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3432 17.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8953 20.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9849 18.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5355 21.4547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2141 19.2537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0032 23.8851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0102 21.4162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5100 14.6629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8096 23.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4723 18.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7840 22.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7196 13.8528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5355 25.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0325 22.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6014 12.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4441 23.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6600 21.3904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7828 24.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5745 13.5828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8742 22.2649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8109 19.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7394 19.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9400 17.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3809 16.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7464 16.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1246 21.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0259 20.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6251 19.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1155 18.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0691 15.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7196 17.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4723 14.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1873 16.2832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9368 20.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3151 21.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3892 19.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0582 18.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 11.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3541 13.8528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7573 13.5828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8218 12.5026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2237 23.6151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8351 21.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0301 23.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4991 17.9035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5866 20.7082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0314 15.4731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6914 22.2649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8128 19.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6269 23.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0314 19.2537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3381 20.0131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5637 16.8233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1605 17.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9023 17.6334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6282 15.7431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2644 22.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3048 19.5248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4346 18.9837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2250 16.0132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9669 16.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 14 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 22 19 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 2 0 0 0 0 28 26 1 0 0 0 0 36 3 1 4 0 0 0 37 4 1 4 0 0 0 38 35 1 0 0 0 0 39 27 1 0 0 0 0 39 38 1 0 0 0 0 40 29 1 0 0 0 0 41 30 1 0 0 0 0 42 31 1 0 0 0 0 43 32 1 1 0 0 0 44 33 1 0 0 0 0 45 34 1 1 0 0 0 46 28 1 0 0 0 0 47 40 1 0 0 0 0 48 41 1 0 0 0 0 49 42 1 0 0 0 0 50 43 1 0 0 0 0 51 44 1 0 0 0 0 53 52 1 0 0 0 0 55 45 1 0 0 0 0 55 52 1 0 0 0 0 56 47 1 0 0 0 0 56 49 1 0 0 0 0 57 48 1 0 0 0 0 57 51 1 0 0 0 0 58 50 1 0 0 0 0 58 54 1 0 0 0 0 59 53 1 0 0 0 0 60 54 1 0 0 0 0 63 29 1 0 0 0 0 63 61 1 1 0 0 0 64 30 1 0 0 0 0 64 62 1 6 0 0 0 65 36 2 0 0 0 0 47 65 1 6 0 0 0 66 37 2 0 0 0 0 48 66 1 1 0 0 0 38 67 1 6 0 0 0 67 46 2 0 0 0 0 68 31 1 0 0 0 0 69 32 1 0 0 0 0 70 33 1 0 0 0 0 71 34 1 0 0 0 0 72 36 1 0 0 0 0 73 37 1 0 0 0 0 39 74 1 6 0 0 0 40 75 1 6 0 0 0 41 76 1 1 0 0 0 42 77 1 1 0 0 0 46 78 1 4 0 0 0 49 79 1 6 0 0 0 50 80 1 6 0 0 0 51 81 1 6 0 0 0 52 82 1 1 0 0 0 53 83 1 1 0 0 0 54 84 1 1 0 0 0 85 61 2 0 0 0 0 86 61 1 0 0 0 0 87 62 2 0 0 0 0 88 62 1 0 0 0 0 89 35 1 0 0 0 0 59 89 1 1 0 0 0 90 43 1 0 0 0 0 90 60 1 0 0 0 0 91 45 1 0 0 0 0 91 59 1 0 0 0 0 55 92 1 1 0 0 0 60 92 1 6 0 0 0 44 93 1 1 0 0 0 63 93 1 6 0 0 0 94 56 1 0 0 0 0 94 63 1 0 0 0 0 95 57 1 0 0 0 0 95 64 1 0 0 0 0 58 96 1 6 0 0 0 64 96 1 1 0 0 0 97 25 1 0 0 0 0 98 27 1 0 0 0 0 38 99 1 6 0 0 0 39100 1 1 0 0 0 40101 1 1 0 0 0 41102 1 6 0 0 0 42103 1 1 0 0 0 43104 1 1 0 0 0 44105 1 1 0 0 0 45106 1 6 0 0 0 47107 1 6 0 0 0 48108 1 1 0 0 0 49109 1 6 0 0 0 50110 1 1 0 0 0 51111 1 1 0 0 0 52112 1 6 0 0 0 53113 1 6 0 0 0 54114 1 6 0 0 0 55115 1 1 0 0 0 116 56 1 0 0 0 0 117 57 1 0 0 0 0 58118 1 1 0 0 0 59119 1 6 0 0 0 60120 1 1 0 0 0 M END > BMDB0004911 > bmdb > [H]C(CCCCCCCCCCCCC)=C([H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@@]([H])(CO)O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@]1([H])O)N=C(O)CCCCCCCCCCC > InChI=1S/C64H113N3O29/c1-5-7-9-11-13-15-16-17-18-20-21-23-25-27-39(74)38(67-46(78)28-26-24-22-19-14-12-10-8-6-2)35-89-59-53(83)52(82)55(45(34-71)91-59)92-60-54(84)58(50(80)43(32-69)90-60)96-64(62(87)88)30-41(76)48(66-37(4)73)57(95-64)51(81)44(33-70)93-63(61(85)86)29-40(75)47(65-36(3)72)56(94-63)49(79)42(77)31-68/h25,27,38-45,47-60,68-71,74-77,79-84H,5-24,26,28-35H2,1-4H3,(H,65,72)(H,66,73)(H,67,78)(H,85,86)(H,87,88)/b27-25+/t38-,39+,40-,41-,42+,43+,44+,45+,47+,48+,49+,50-,51+,52+,53-,54+,55+,56?,57?,58-,59+,60-,63+,64-/m0/s1 > FLBTXIPIINJPIM-DMRDYBGLSA-N > C64H113N3O29 > 1388.6 > 1387.745974631 > 32 > 209 > 149.20155425774308 > 0 > 19 > 0 > 0 > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxydodecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 1.58 > 2.34855389487595 > -4.22 > 1 > 4 > -2 > 3.208271107337066 > 2.6997116278126096 > 2.2025341242599095 > 529.4300000000002 > 334.3059999999996 > 46 > 0 > 8.29e-02 g/l > (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(1-hydroxydodecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0004911 > Ganglioside GD3 (d18:1/12:0) > alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-glucosyl-1,1'-ceramide; alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-delta-galactosyl-1,4-beta-glucosyl-1,1'-ceramide; Ganglioside GD3; Ganglioside Glac2; GD3; Glac2; II3(NeuAc)2-LacCer; LMG 4; N,N'-diacetyl-Ganglioside GD3; N,N'-Diacetylganglioside GD3; N-Acetylneuraminyl N-acetylneuraminylgalactosylglucosylceramide; NeuAc-alpha2->8NeuAc-alpha2->3Gal-beta1->4Glc-beta1->1'Cer; NeuAc-alpha2->8NeuAc2->3LacCer; NeuAc-GD3 $$$$