Ketcher 09301918382D 1 1.00000 0.00000 0 138146 0 1 0 999 V2000 9.3043 -10.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3044 -11.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1615 -11.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4473 -11.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1615 -12.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4474 -12.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3045 -13.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0187 -11.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0187 -13.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3046 -14.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5904 -13.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 -9.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -9.9153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1614 -2.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0184 -2.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8756 -2.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7327 -2.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5899 -2.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4470 -2.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0186 -6.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1615 -4.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1615 -5.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7329 -6.4512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0186 -7.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3043 -6.4512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3043 -4.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4473 -4.9666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7329 -4.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3043 -2.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3043 -3.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4471 -2.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4471 -4.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5900 -2.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5900 -3.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1614 -4.4718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4471 -5.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7329 -2.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8757 -2.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7330 -9.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7330 -10.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8757 -9.4204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8757 -11.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 -9.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 -10.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5900 -9.4204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5900 -11.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8757 -12.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 -11.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1615 -7.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1615 -8.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3043 -7.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3043 -9.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4473 -7.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4473 -8.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0186 -9.4204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5900 -7.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7330 -7.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0186 -10.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8758 -10.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1615 -10.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 -19.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4234 -20.0683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 -19.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 -20.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 -20.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 -20.0683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 -21.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 -22.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 -23.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 -24.5504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -20.9388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3716 -21.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 -21.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4948 -21.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 -22.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 -20.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -19.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 -18.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 -19.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 -22.7009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 -20.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 -14.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 -12.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 -13.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 -12.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 -14.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -12.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -13.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8757 -14.3690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 -15.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 -12.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 -11.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8757 -15.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 -15.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 -15.8536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -15.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -16.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 -15.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 -17.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 -15.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 -16.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 -17.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 -18.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 -17.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 -15.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 -15.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -13.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 -13.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 -12.6880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4773 -12.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 -11.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -11.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4773 -14.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 -12.6880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 -10.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 -10.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5899 -1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 2 1 1 1 0 0 3 8 1 1 0 0 5 9 1 6 0 0 7 10 1 6 0 0 6 11 1 6 0 0 13 12 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 16 22 1 6 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 17 26 1 1 0 0 21 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 39 41 1 0 0 0 40 42 1 0 0 0 41 43 1 0 0 0 42 43 1 0 0 0 39 44 1 6 0 0 41 45 1 1 0 0 43 46 1 1 0 0 42 47 1 1 0 0 48 47 1 0 0 0 50 51 1 0 0 0 50 52 1 0 0 0 51 53 1 0 0 0 52 54 1 0 0 0 53 55 1 0 0 0 54 55 1 0 0 0 51 56 1 6 0 0 53 57 1 1 0 0 55 49 1 6 0 0 54 58 1 1 0 0 59 58 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 61 63 1 0 0 0 62 64 1 0 0 0 63 65 1 0 0 0 64 65 1 0 0 0 60 66 1 1 0 0 61 67 1 6 0 0 63 68 1 1 0 0 65 69 1 1 0 0 70 71 1 0 0 0 70 72 1 0 0 0 71 73 1 0 0 0 72 74 1 0 0 0 73 75 1 0 0 0 74 75 1 0 0 0 71 76 1 6 0 0 75 66 1 6 0 0 74 77 1 1 0 0 78 77 1 0 0 0 80 79 1 0 0 0 81 79 2 0 0 0 76 79 1 0 0 0 70 45 1 1 0 0 50 14 1 1 0 0 64 12 1 1 0 0 38 49 1 1 0 0 73 1 1 1 0 0 82 83 1 0 0 0 82 84 1 0 0 0 83102 1 0 0 0 84 85 1 0 0 0 102 86 1 0 0 0 85 87 1 6 0 0 85 86 1 0 0 0 88 89 1 0 0 0 89 90 1 0 0 0 90 91 1 0 0 0 102 92 1 1 0 0 88 93 1 1 0 0 86 94 1 1 0 0 94 95 1 0 0 0 95 96 1 0 0 0 95 97 2 0 0 0 82 98 1 0 0 0 98 99 2 0 0 0 98100 1 0 0 0 89101 1 6 0 0 88102 1 0 0 0 104105 1 0 0 0 104106 1 0 0 0 105107 1 0 0 0 106108 1 0 0 0 107109 1 0 0 0 108109 1 0 0 0 105110 1 6 0 0 107111 1 1 0 0 109103 1 6 0 0 108112 1 1 0 0 113112 1 0 0 0 115114 1 0 0 0 116114 2 0 0 0 110114 1 0 0 0 117118 1 0 0 0 117119 1 0 0 0 118120 1 0 0 0 119121 1 0 0 0 120122 1 0 0 0 121122 1 0 0 0 118123 1 6 0 0 120124 1 1 0 0 122125 1 1 0 0 121126 1 1 0 0 127126 1 0 0 0 117111 1 1 0 0 82124 1 6 0 0 128129 1 0 0 0 128130 1 0 0 0 129131 1 0 0 0 130132 1 0 0 0 131133 1 0 0 0 132133 1 0 0 0 129134 1 1 0 0 131135 1 6 0 0 133136 1 6 0 0 132137 1 6 0 0 128103 1 1 0 0 104 68 1 1 0 0 18138 1 6 0 0 M CHG 1 100 -1 M END > CHEBI:145007 > N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(t18:0)(1-) > 2 > N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylphytosphingosine(1-); N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-4R-hydroxysphinganine(1-); alpha-NeuNAc-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(t18:0)(1-); a neolactoside IV(3)-beta-[NeuAc-alpha-(2->3)-Gal-beta-(1->3)-[Fuc-alpha-(1->4)]-GlcNAc],III(3)-alpha-Fuc-nLc4Cer(t18:0) > C82H140N4O50R > 1981.989 > 1980.85353 > -1 > O([C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@]7(O[C@@]([C@@H]([C@H](C7)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(=O)[O-])O)NC(C)=O)O)CO)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@@H]8O)CO)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9CO)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(=O)*)O)O)O)NC(C)=O $$$$