Ketcher 10191516312D 1 1.00000 0.00000 0 92 96 0 1 0 999 V2000 7.9802 -7.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1054 -6.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9802 -8.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2440 -7.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1054 -8.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8365 -8.8732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2440 -8.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3828 -6.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1054 -9.8735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3828 -8.8732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3828 -5.8853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8437 -6.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4793 1.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3575 0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4709 2.1255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6174 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2183 1.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3659 -0.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3233 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7472 1.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0884 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3150 3.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1936 2.1421 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 20.9543 1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8236 0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6895 1.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5596 0.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7184 -4.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7184 -5.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5706 -3.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8437 -3.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8437 -5.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5798 -5.8668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5798 -2.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9916 -4.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9916 -5.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5798 -6.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4453 -2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7184 -2.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1301 -3.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1260 -5.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4362 -7.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7184 -7.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4453 -1.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3068 -2.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7184 -1.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8571 -2.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1301 -2.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3068 -0.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5798 -0.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8571 -0.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1682 -0.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8571 0.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1682 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0203 -0.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0203 1.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3159 1.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8950 -0.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0246 -1.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8950 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5624 0.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7472 -0.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5596 -0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6937 -0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6937 -1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8281 -2.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8281 -3.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9621 -3.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9621 -4.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0962 -5.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0962 -6.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0722 -10.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 -10.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0722 -11.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 -11.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 -10.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 -12.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7384 -10.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 -12.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 -11.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 -13.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 -10.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 -9.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 -8.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 -11.1731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 -10.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 -8.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 -12.1398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 -13.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 -13.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 -13.6727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 -7.6072 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 3 6 1 6 0 0 4 7 1 0 0 0 4 8 1 1 0 0 5 9 1 1 0 0 7 10 1 1 0 0 8 11 1 0 0 0 5 7 1 0 0 0 1 12 1 1 0 0 13 14 1 0 0 0 13 15 1 6 0 0 13 16 1 0 0 0 14 17 1 0 0 0 14 18 1 1 0 0 15 19 1 0 0 0 16 20 1 0 0 0 17 21 2 0 0 0 19 22 2 0 0 0 19 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 30 1 1 0 0 28 31 1 0 0 0 29 32 1 0 0 0 29 33 1 6 0 0 34 30 1 1 0 0 31 35 1 0 0 0 32 36 1 0 0 0 32 12 1 1 0 0 33 37 1 0 0 0 34 38 1 0 0 0 34 39 1 0 0 0 35 40 1 1 0 0 36 41 1 6 0 0 37 42 1 0 0 0 37 43 2 0 0 0 38 44 1 0 0 0 38 45 1 6 0 0 39 46 1 0 0 0 39 47 1 1 0 0 40 48 1 0 0 0 44 49 1 1 0 0 44 50 1 0 0 0 46 51 1 1 0 0 52 49 1 6 0 0 51 53 1 0 0 0 52 54 1 0 0 0 52 55 1 0 0 0 54 56 1 0 0 0 54 57 1 1 0 0 55 58 1 0 0 0 55 59 1 1 0 0 56 60 1 0 0 0 57 61 1 0 0 0 58 62 1 6 0 0 60 20 1 1 0 0 35 36 1 0 0 0 46 50 1 0 0 0 58 60 1 0 0 0 27 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 70 71 1 0 0 0 72 73 1 0 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 6 0 0 76 85 1 1 0 0 82 86 1 6 0 0 83 87 1 0 0 0 80 88 1 1 0 0 88 89 1 0 0 0 89 90 1 0 0 0 89 91 2 0 0 0 87 92 1 0 0 0 72 9 1 6 0 0 M END > CHEBI:27817 > alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer > A sialotetraosylceramide having α-Neu5Ac-(2→3)-β-Gal-(1→3)-β-GlcNAc-(1→3)-β-Gal-(1→4)-β-Glc as the sialotetraosyl component. > 3 > CHEBI:7530; CHEBI:21912 > alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer; alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide > C56H96N3O31R > 1307.365 > 1306.60278 > 0 > [C@H]1(O[C@@H]([C@H](O)[C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C(O)=O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H]([C@H](O[C@@H]5[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]5O)O)CO)O[C@@H]([C@@H]4O)CO)O)O[C@H](CO)[C@H]3O)NC(C)=O $$$$