CDK 1023151747 100103 0 0 0 0 0 0 0 0999 V2000 4.9981 -8.7551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9981 -9.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 -8.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 -9.9926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5691 -8.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 -9.5801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2599 -10.7044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -9.9926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -8.3426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8546 -7.5176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1402 -7.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 -6.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -11.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -11.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 -11.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3401 -8.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0762 -7.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1491 -8.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5037 -10.5641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5037 -9.7391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8191 -9.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2182 -9.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2182 -8.5016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 -10.9636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 -8.6874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 -7.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2287 -6.8535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2287 -7.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5142 -6.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5142 -8.0910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7997 -6.8535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7997 -7.6785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2576 -8.6793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2576 -9.5043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5431 -8.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5432 -9.9168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8286 -8.6793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8286 -9.5043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5195 -10.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 -9.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1142 -8.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1253 -7.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9721 -9.9168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9721 -8.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5142 -8.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6970 -6.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3115 -6.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3115 -5.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7566 -7.9419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4066 -6.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1259 -6.5671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8355 -6.9880 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5547 -6.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2643 -7.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9836 -6.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6931 -7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4124 -6.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1219 -7.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8412 -6.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5508 -7.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2700 -6.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9796 -7.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6988 -6.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4085 -7.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1277 -6.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8373 -7.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8257 -7.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1356 -5.7422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8549 -5.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8645 -4.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5565 -6.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8050 -11.0412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8050 -11.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0905 -10.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0905 -12.2787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3760 -11.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3760 -11.8662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0668 -12.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6616 -12.2787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6616 -13.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6111 -13.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7121 -13.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5195 -11.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2339 -11.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5195 -12.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5688 -5.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2838 -5.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9978 -5.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7128 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4267 -5.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1417 -5.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8557 -5.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5706 -5.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2846 -5.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9996 -5.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7135 -5.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4286 -5.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1425 -5.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8575 -5.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5715 -5.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 4 7 1 6 0 0 0 6 8 1 1 0 0 0 5 9 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 8 1 0 0 0 0 14 13 2 0 0 0 0 15 13 1 0 0 0 0 17 16 2 0 0 0 0 18 16 1 0 0 0 0 1 16 1 1 0 0 0 20 19 1 0 0 0 0 20 21 1 6 0 0 0 22 20 1 0 0 0 0 23 22 1 0 0 0 0 19 24 1 6 0 0 0 1 21 1 6 0 0 0 9 25 1 6 0 0 0 10 26 1 1 0 0 0 28 27 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 32 31 1 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 38 37 1 0 0 0 0 36 39 1 1 0 0 0 38 40 1 1 0 0 0 37 41 1 1 0 0 0 42 41 1 0 0 0 0 34 43 1 6 0 0 0 33 44 1 1 0 0 0 32 44 1 6 0 0 0 30 45 1 1 0 0 0 27 46 1 1 0 0 0 31 47 1 1 0 0 0 48 47 1 0 0 0 0 49 28 1 6 0 0 0 50 46 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 53 54 2 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 61 60 1 0 0 0 0 62 61 1 0 0 0 0 63 62 1 0 0 0 0 64 63 1 0 0 0 0 65 64 1 0 0 0 0 66 65 1 0 0 0 0 52 67 1 1 0 0 0 51 68 1 6 0 0 0 70 69 2 0 0 0 0 68 69 1 0 0 0 0 71 66 1 0 0 0 0 73 72 1 0 0 0 0 74 72 1 0 0 0 0 75 73 1 0 0 0 0 76 74 1 0 0 0 0 77 75 1 0 0 0 0 77 76 1 0 0 0 0 75 78 1 6 0 0 0 77 79 1 1 0 0 0 76 19 1 0 0 0 0 72 39 1 6 0 0 0 80 79 1 0 0 0 0 81 80 2 0 0 0 0 82 80 1 0 0 0 0 84 83 2 0 0 0 0 85 83 1 0 0 0 0 72 83 1 1 0 0 0 86 69 1 0 0 0 0 87 86 1 0 0 0 0 88 87 1 0 0 0 0 89 88 1 0 0 0 0 90 89 1 0 0 0 0 91 90 1 0 0 0 0 92 91 1 0 0 0 0 93 92 1 0 0 0 0 94 93 1 0 0 0 0 95 94 1 0 0 0 0 96 95 1 0 0 0 0 97 96 1 0 0 0 0 98 97 1 0 0 0 0 99 98 1 0 0 0 0 100 99 1 0 0 0 0 M END > CHEBI:89636 > Ganglioside GD3 (d18:1/16:0) > 2 > NeuAc-GD3; NeuAc-alpha2->8NeuAc2->3LacCer; NeuAc-alpha2->8NeuAc-alpha2->3Gal-beta1->4Glc-beta1->1'Cer; N-Acetylneuraminyl N-acetylneuraminylgalactosylglucosylceramide; N,N'-Diacetylganglioside GD3; N,N'-Diacetyl-Ganglioside GD3; LMG 4; II3(NeuAc)2-LacCer; Glac2; GD3; Ganglioside Glac2; Ganglioside GD3; alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-delta-galactosyl-1,4-beta-glucosyl-1,1'-ceramide; alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-glucosyl-1,1'-ceramide; (2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-3-acetamido-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-6-{[(2S,3R,4E)-2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > C68H121N3O29 > 1444.694 > 1443.80857 > 0 > [C@]1(C[C@@H]([C@H](C(O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)(C(=O)O)O[C@@H]([C@@H](O)C2O[C@@](C[C@@H]([C@H]2NC(=O)C)O)(O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC)O)O)O)C(=O)O)CO > InChI=1S/C68H121N3O29/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(78)42(71-50(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-93-63-57(87)56(86)59(49(38-75)95-63)96-64-58(88)62(54(84)47(36-73)94-64)100-68(66(91)92)34-45(80)52(70-41(4)77)61(99-68)55(85)48(37-74)97-67(65(89)90)33-44(79)51(69-40(3)76)60(98-67)53(83)46(81)35-72/h29,31,42-49,51-64,72-75,78-81,83-88H,5-28,30,32-39H2,1-4H3,(H,69,76)(H,70,77)(H,71,82)(H,89,90)(H,91,92)/b31-29+/t42-,43+,44-,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57?,58+,59+,60?,61?,62-,63+,64-,67+,68-/m0/s1 > WGTSGZPPZIZIMI-SMHGBGSGSA-N > 104443-61-0 > 10887501; 11571697; 1292783; 15024124; 2403416; 7819150; 8155384; 9761454 $$$$