Ketcher 10171612342D 1 1.00000 0.00000 0 106111 0 1 0 999 V2000 46.1134 -15.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.1134 -14.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3089 -13.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9849 -13.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3089 -12.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4373 -14.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.9849 -12.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8230 -14.4178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.1134 -12.4401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.4373 -12.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8230 -12.4401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.6610 -11.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6610 -10.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5326 -12.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5326 -10.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.8230 -10.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3706 -11.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4989 -13.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.3706 -10.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2421 -12.4401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.2421 -10.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.9514 -10.9653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.5657 -12.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.1132 -10.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9173 -10.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7548 -10.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9173 -9.5243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.6259 -10.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7884 -11.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.7213 -8.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.4969 -10.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7213 -8.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.5922 -9.4908 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 56.3681 -10.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.2391 -10.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.1102 -10.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.9813 -10.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.7853 -10.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.6563 -10.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.6571 -11.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.8159 -12.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.8165 -13.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.9464 -13.9339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.9470 -14.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.1060 -15.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.1401 -16.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3320 -22.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.3547 -22.4912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.8494 -23.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3035 -22.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8661 -23.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3896 -24.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7633 -21.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.8383 -23.3075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.3834 -24.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8898 -25.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.8429 -23.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.3060 -24.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2546 -24.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7003 -25.0598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.3776 -24.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.3633 -22.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.7573 -25.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.8947 -25.1126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.4296 -26.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.9121 -26.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4356 -25.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.9176 -20.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.0175 -19.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1465 -20.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0175 -18.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.2754 -19.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1466 -21.4063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.1465 -18.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2754 -18.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4334 -20.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.2756 -21.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1174 -17.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4041 -18.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.2756 -22.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.4049 -21.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2340 -16.9404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.2419 -15.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.2419 -16.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3704 -15.3563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.3704 -17.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1134 -17.3676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43.4989 -15.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4989 -16.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3704 -18.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.1134 -18.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6273 -15.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6273 -17.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46.9851 -18.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.2419 -18.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.7892 -15.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.4989 -18.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6273 -18.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.7560 -18.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.7560 -19.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6273 -20.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4989 -19.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.8843 -18.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6273 -21.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.3704 -20.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.8843 -17.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 3 6 1 1 0 0 4 7 1 0 0 0 4 8 1 6 0 0 5 9 1 0 0 0 5 10 1 1 0 0 7 11 1 1 0 0 12 11 1 6 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 16 1 1 0 0 14 17 1 0 0 0 14 18 1 1 0 0 15 19 1 0 0 0 17 20 1 6 0 0 19 21 1 1 0 0 7 9 1 0 0 0 17 19 1 0 0 0 16 22 1 0 0 0 10 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 6 0 0 26 28 1 0 0 0 26 29 1 1 0 0 27 30 1 0 0 0 28 31 2 0 0 0 30 32 2 0 0 0 30 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 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 47 48 1 0 0 0 47 49 1 0 0 0 47 50 1 1 0 0 48 51 1 0 0 0 49 52 1 0 0 0 50 53 1 0 0 0 50 54 2 0 0 0 51 55 1 0 0 0 52 56 1 6 0 0 52 55 1 0 0 0 51 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 51 61 1 1 0 0 57 62 1 1 0 0 58 63 1 6 0 0 55 64 1 1 0 0 64 65 1 0 0 0 65 66 1 0 0 0 65 67 2 0 0 0 69 68 1 1 0 0 69 70 1 0 0 0 69 71 1 0 0 0 70 72 1 0 0 0 70 73 1 6 0 0 71 74 1 0 0 0 72 75 1 0 0 0 72 76 1 1 0 0 73 77 1 0 0 0 74 78 1 1 0 0 75 79 1 1 0 0 77 80 2 0 0 0 77 81 1 0 0 0 74 75 1 0 0 0 78 82 1 0 0 0 83 1 1 6 0 0 83 84 1 0 0 0 83 85 1 0 0 0 84 86 1 0 0 0 84 87 1 6 0 0 85 88 1 0 0 0 86 89 1 0 0 0 86 90 1 1 0 0 87 91 1 0 0 0 88 92 1 1 0 0 89 93 1 6 0 0 91 94 1 0 0 0 91 95 2 0 0 0 88 89 1 0 0 0 92 96 1 0 0 0 97 90 1 1 0 0 97 98 1 0 0 0 98 99 1 0 0 0 99100 1 0 0 0 100101 1 0 0 0 101102 1 0 0 0 97102 1 0 0 0 99103 1 1 0 0 100 68 1 1 0 0 101104 1 1 0 0 102105 1 6 0 0 103106 1 0 0 0 47104 1 6 0 0 M END > CHEBI:133776 > beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-alpha-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer > A sialopentaosylceramide having β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→3)]-β-D-Gal-(1→3)-α-D-GlcNAc-(1→3)-β-D-Gal-(1→4)-β-D-Glc as the sialopentaosyl component. > 3 > GalNAcbeta1-4(NeuAcalpha2-3)Galalpha1-3GlcNAcbeta1-4Galbeta1-4Glcbeta1-1Cer; GalNAc-3'-isoLM1; GalNAc-3'-isoLM1; beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer; (2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl N-acetyl-beta-D-galactosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->3)]-beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucoside > (2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl 2-acetamido-2-deoxy-beta-D-galactopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside > C64H109N4O36R > 1510.558 > 1509.68215 > 0 > O([C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)CO)O)[C@@H]3[C@@H]([C@H]([C@H](O)[C@H](O3)CO)O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O[C@H]6[C@@H]([C@H]([C@@H](O)[C@H](O6)CO)O)NC(=O)C)CO)NC(C)=O > 2473071 $$$$