Ketcher 09111909472D 1 1.00000 0.00000 0 114119 0 1 0 999 V2000 16.1188 -8.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1188 -9.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2665 -7.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2665 -9.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4139 -8.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4139 -9.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9713 -7.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9713 -9.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5616 -9.8834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5616 -7.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7092 -8.4070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5286 -6.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5286 -7.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6761 -5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6761 -7.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8236 -6.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8236 -7.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3810 -5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3810 -7.9148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6761 -8.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9713 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1188 -6.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2334 -7.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0857 -7.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2334 -6.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2334 -3.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2334 -4.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3810 -2.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3810 -4.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5286 -3.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5286 -4.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0859 -2.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0859 -4.9619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6761 -4.9619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6761 -2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8238 -3.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6431 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6431 -2.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7906 -1.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7906 -2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9383 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9383 -2.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4955 -1.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4955 -2.9933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7906 -3.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0859 -1.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2334 -1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3481 -1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1351 -0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9548 -1.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1351 -0.0737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8074 -0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9877 -2.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9220 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6601 -1.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9220 1.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7746 -0.0408 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 30.5127 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3653 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2180 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0704 -1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0930 -2.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2355 -2.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2247 -3.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3954 -4.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3845 -5.2974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5271 -5.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5162 -6.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6869 -7.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7093 -8.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2651 -10.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0420 -12.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0857 -12.0302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5342 -12.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9941 -11.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5929 -12.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0699 -13.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7780 -11.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5027 -12.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0851 -13.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5456 -14.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5917 -12.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0995 -12.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0699 -11.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5081 -12.7613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1002 -13.7359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0869 -13.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5759 -11.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5923 -14.5882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1008 -15.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5798 -16.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0858 -15.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8091 -9.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3012 -8.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8248 -9.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1163 -10.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8091 -8.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3326 -8.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6083 -11.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0990 -10.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8248 -8.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3811 -8.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3339 -7.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3182 -7.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8432 -6.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3689 -5.4251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3169 -7.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8091 -6.2773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8432 -8.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3326 -7.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 -7.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8234 -6.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8234 -8.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6290 -16.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 1 7 1 1 0 0 2 8 1 6 0 0 6 9 1 1 0 0 5 10 1 1 0 0 11 10 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 12 18 1 1 0 0 13 19 1 6 0 0 15 20 1 1 0 0 17 7 1 6 0 0 16 21 1 1 0 0 22 21 1 0 0 0 19 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 29 31 1 0 0 0 30 31 1 0 0 0 26 32 1 1 0 0 27 33 1 6 0 0 29 18 1 1 0 0 31 34 1 1 0 0 30 35 1 1 0 0 36 35 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 40 1 0 0 0 39 41 1 0 0 0 40 42 1 0 0 0 41 42 1 0 0 0 37 43 1 1 0 0 38 44 1 6 0 0 40 45 1 1 0 0 42 32 1 6 0 0 41 46 1 1 0 0 47 46 1 0 0 0 43 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 1 6 0 0 50 52 1 0 0 0 50 53 1 1 0 0 51 54 1 0 0 0 52 55 2 0 0 0 54 56 2 0 0 0 54 57 1 0 0 0 55 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 67 68 1 0 0 0 68 69 1 0 0 0 69 70 1 0 0 0 72 73 1 0 0 0 72 71 1 6 0 0 72 74 1 0 0 0 72 75 1 1 0 0 73 76 1 0 0 0 74 77 1 0 0 0 75 78 1 0 0 0 75 79 2 0 0 0 76 80 1 0 0 0 77 81 1 6 0 0 77 80 1 0 0 0 76 82 1 0 0 0 82 83 1 0 0 0 83 84 1 0 0 0 84 85 1 0 0 0 76 86 1 1 0 0 82 87 1 6 0 0 83 88 1 1 0 0 80 89 1 1 0 0 89 90 1 0 0 0 90 91 1 0 0 0 90 92 2 0 0 0 93 94 1 0 0 0 93 95 1 0 0 0 93 96 1 1 0 0 94 97 1 0 0 0 95 98 1 0 0 0 96 99 1 0 0 0 96100 2 0 0 0 97101 1 0 0 0 98102 1 6 0 0 98101 1 0 0 0 97103 1 0 0 0 103104 1 0 0 0 104105 1 0 0 0 105106 1 0 0 0 97107 1 1 0 0 103108 1 6 0 0 104109 1 1 0 0 101110 1 1 0 0 110111 1 0 0 0 111112 1 0 0 0 111113 2 0 0 0 93 88 1 6 0 0 4 71 1 1 0 0 91114 1 0 0 0 M CHG 2 78 -1 99 -1 M END > CHEBI:144808 > N-acetyl-alpha-neuraminosyl-(2->8)-alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d18:1(4E))(2-) > 2 > N-acetyl-alpha-neuraminosyl-(2->8)-alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine(2-); N-acetyl-alpha-neuraminosyl-(2->8)-alpha-N-glycoloylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-sphing-4-enine(2-); alpha-NeuNAc-(2->8)-alpha-NeuNGc-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1(4E))(2-); a neolactoside IV(3)-alpha-[NeuAc-alpha-(2->8)-NeuGc]-nLc4Cer(d18:1(4E)) > C67H111N4O40R > 1612.604 > 1611.67746 > -2 > [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(CO)=O)([C@@H]([C@@H](CO)O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)[H])C([O-])=O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)O)O)O)NC(C)=O)O $$$$