Ketcher 10261513592D 1 1.00000 0.00000 0 123129 0 1 0 999 V2000 11.2003 -8.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9870 -8.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1490 -8.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8376 -8.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8376 -7.2041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1490 -7.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9996 -6.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9798 -9.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2983 -8.6489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3109 -6.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9996 -5.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1205 -10.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2676 -9.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1205 -11.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4277 -10.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2676 -11.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9555 -11.7264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4277 -11.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5880 -9.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2676 -12.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5880 -11.7264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9625 -9.7742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3826 -1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2390 -2.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3745 -1.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5423 -2.4727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0782 -1.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2472 -3.4317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2057 -0.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6938 -1.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9267 -2.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1975 0.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0542 -0.9860 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 25.7711 -1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6187 -2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4629 -1.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3113 -2.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8155 -7.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8155 -8.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6463 -6.8528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9625 -6.8528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9625 -8.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6553 -8.7951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6553 -5.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1317 -7.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1317 -8.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6553 -9.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4992 -5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8155 -5.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2916 -6.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4904 -10.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8155 -10.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4992 -4.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3392 -5.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8155 -4.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9755 -5.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2916 -5.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3392 -3.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6553 -3.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9755 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1791 -3.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9755 -2.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1791 -2.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0099 -3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0099 -1.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3481 -1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8629 -3.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0142 -4.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8629 -2.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6134 -2.6143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6938 -3.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3113 -3.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4671 -3.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4671 -4.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6230 -5.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6230 -6.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7786 -6.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7786 -7.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9343 -8.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9343 -9.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2602 -13.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4476 -12.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2602 -14.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0725 -13.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6029 -13.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4476 -14.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8847 -13.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0725 -14.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6029 -14.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4476 -15.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7579 -12.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8877 -13.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8194 -14.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7579 -13.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8265 -11.9440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0428 -12.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7579 -14.9116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7579 -15.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8805 -16.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6029 -16.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1725 -13.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7447 -10.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2882 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7756 -3.2358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3456 -4.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8655 -4.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2882 -2.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8581 -3.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3530 -5.6728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8907 -4.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3456 -2.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9159 -3.2358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8080 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3687 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3511 -0.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8007 -1.5461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8256 -1.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8886 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8581 -1.5461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8510 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3636 -0.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3636 -2.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4491 1.0393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 4 2 1 0 0 0 2 8 1 1 0 0 6 3 1 0 0 0 3 9 1 6 0 0 5 4 1 0 0 0 7 5 1 0 0 0 6 10 1 6 0 0 7 6 1 0 0 0 7 11 1 6 0 0 4 1 1 1 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 14 17 1 6 0 0 15 18 1 0 0 0 15 19 1 1 0 0 16 20 1 1 0 0 18 21 1 1 0 0 16 18 1 0 0 0 12 22 1 1 0 0 23 24 1 0 0 0 23 25 1 6 0 0 23 26 1 0 0 0 24 27 1 0 0 0 24 28 1 1 0 0 25 29 1 0 0 0 26 30 1 0 0 0 27 31 2 0 0 0 29 32 2 0 0 0 29 33 1 0 0 0 31 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 1 0 0 38 41 1 0 0 0 39 42 1 0 0 0 39 43 1 6 0 0 44 40 1 1 0 0 41 45 1 0 0 0 42 46 1 0 0 0 42 22 1 1 0 0 43 47 1 0 0 0 44 48 1 0 0 0 44 49 1 0 0 0 45 50 1 1 0 0 46 1 1 6 0 0 47 51 1 0 0 0 47 52 2 0 0 0 48 53 1 0 0 0 48 54 1 6 0 0 49 55 1 0 0 0 49 56 1 1 0 0 50 57 1 0 0 0 53 58 1 1 0 0 53 59 1 0 0 0 55 60 1 1 0 0 61 58 1 6 0 0 60 62 1 0 0 0 61 63 1 0 0 0 61 64 1 0 0 0 63 65 1 0 0 0 63 66 1 1 0 0 64 67 1 0 0 0 64 68 1 1 0 0 65 69 1 0 0 0 66 70 1 0 0 0 67 71 1 6 0 0 69 30 1 1 0 0 45 46 1 0 0 0 55 59 1 0 0 0 67 69 1 0 0 0 37 72 1 0 0 0 72 73 1 0 0 0 73 74 1 0 0 0 74 75 1 0 0 0 75 76 1 0 0 0 76 77 1 0 0 0 77 78 1 0 0 0 78 79 1 0 0 0 79 80 1 0 0 0 81 82 1 0 0 0 81 83 1 0 0 0 81 84 1 1 0 0 82 85 1 0 0 0 83 86 1 0 0 0 84 87 1 0 0 0 84 88 2 0 0 0 85 89 1 0 0 0 86 90 1 6 0 0 86 89 1 0 0 0 85 91 1 0 0 0 91 92 1 0 0 0 92 93 1 6 0 0 85 94 1 1 0 0 91 95 1 1 0 0 92 96 1 0 0 0 89 97 1 1 0 0 97 98 1 0 0 0 98 99 1 0 0 0 98100 2 0 0 0 96101 1 0 0 0 81 20 1 6 0 0 19102 1 0 0 0 103104 1 0 0 0 103105 1 0 0 0 103106 1 1 0 0 104107 1 0 0 0 105108 1 0 0 0 106109 1 0 0 0 106110 2 0 0 0 107111 1 0 0 0 108112 1 6 0 0 108111 1 0 0 0 107113 1 0 0 0 113114 1 0 0 0 114115 1 6 0 0 107116 1 1 0 0 113117 1 1 0 0 114118 1 0 0 0 111119 1 1 0 0 119120 1 0 0 0 120121 1 0 0 0 120122 2 0 0 0 118123 1 0 0 0 103 57 1 6 0 0 M END > CHEBI:90093 > alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-[alpha-Neu5Ac-(2->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer > A sialopentaosylceramide having α-Neu5Ac-(2→3)-β-D-Gal-(1→3)-[α-L-Fuc-(1→4)]-[α-Neu5Ac-(2→6)]-β-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-β-D-Glc as the sialopentaosyl component. > 3 > alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-[alpha-Neup5Ac-(2->6)]-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)-[alpha-L-fucosyl-(1->4)]-[alpha-N-acetylneuraminosyl-(2->6)-N-acetyl-beta-D-glucosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine > C73H123N4O43R > 1744.762 > 1743.75610 > 0 > O([C@H]1[C@H]([C@@H]([C@H](O)[C@@H](O1)C)O)O)[C@H]2[C@@H]([C@H]([C@H](O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]4O)O)CO)O[C@@H]([C@@H]3O)CO)O)O[C@@H]2CO[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C(O)=O)NC(C)=O)O[C@@H]6O[C@@H]([C@H](O)[C@@H]([C@H]6O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@H](O)CO)O)[H])C(O)=O)CO $$$$