Ketcher 10161909072D 1 1.00000 0.00000 0 106111 0 1 0 999 V2000 12.5619 -18.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5847 -18.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0793 -18.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5335 -17.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0960 -18.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6195 -19.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9933 -17.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0683 -18.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6133 -19.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1198 -20.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0728 -18.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5360 -19.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4846 -19.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9303 -20.5951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6076 -19.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5933 -17.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9872 -20.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1246 -20.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6595 -21.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1421 -22.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6655 -21.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1475 -15.9198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2475 -15.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3764 -15.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2475 -14.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5054 -15.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3765 -16.9418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3764 -13.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5054 -14.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6633 -15.9177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5056 -17.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3473 -12.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6341 -13.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5056 -18.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6349 -16.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4639 -12.4758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0196 -11.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0196 -10.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2150 -10.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8909 -10.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2150 -9.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3434 -10.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8909 -9.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7291 -10.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0196 -8.9139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3434 -8.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4719 -11.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7291 -8.9139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4719 -12.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6004 -10.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5671 -8.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6004 -12.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3434 -12.9029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7289 -11.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5671 -7.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4387 -8.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7289 -12.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6004 -13.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3434 -13.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8572 -10.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4387 -6.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7291 -6.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2767 -8.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4050 -9.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8572 -12.9029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2150 -14.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4719 -14.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2767 -7.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1482 -8.9139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1482 -6.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8576 -7.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4719 -9.4502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0192 -11.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7289 -14.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8572 -13.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9859 -14.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9859 -15.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8572 -15.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7289 -15.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1143 -13.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8572 -16.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6004 -15.8864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1143 -12.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0193 -7.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8234 -6.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6610 -7.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8234 -5.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5320 -6.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6945 -8.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6274 -5.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 -7.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6274 -4.4905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4984 -5.9646 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 27.2742 -6.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1452 -7.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0163 -6.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8874 -7.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6914 -6.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5624 -7.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5632 -8.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7220 -8.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7226 -9.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8525 -10.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8531 -11.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0121 -11.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0462 -12.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 1 0 0 2 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 6 10 1 6 0 0 6 9 1 0 0 0 5 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 5 15 1 1 0 0 11 16 1 1 0 0 12 17 1 6 0 0 9 18 1 1 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 23 22 1 1 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 26 1 0 0 0 24 27 1 6 0 0 25 28 1 0 0 0 26 29 1 0 0 0 26 30 1 1 0 0 27 31 1 0 0 0 28 32 1 1 0 0 29 33 1 1 0 0 31 34 2 0 0 0 31 35 1 0 0 0 28 29 1 0 0 0 32 36 1 0 0 0 38 37 1 1 0 0 38 39 1 0 0 0 38 40 1 0 0 0 39 41 1 0 0 0 39 42 1 1 0 0 40 43 1 0 0 0 40 44 1 6 0 0 41 45 1 0 0 0 41 46 1 1 0 0 47 42 1 1 0 0 43 48 1 1 0 0 47 49 1 0 0 0 47 50 1 0 0 0 51 48 1 6 0 0 49 52 1 0 0 0 49 53 1 6 0 0 50 54 1 0 0 0 51 55 1 0 0 0 51 56 1 0 0 0 52 57 1 0 0 0 52 58 1 1 0 0 53 59 1 0 0 0 54 60 1 1 0 0 55 61 1 0 0 0 55 62 1 1 0 0 56 63 1 0 0 0 56 64 1 1 0 0 57 65 1 1 0 0 59 66 1 0 0 0 59 67 2 0 0 0 61 68 1 0 0 0 63 69 1 6 0 0 68 70 1 1 0 0 43 45 1 0 0 0 54 57 1 0 0 0 63 68 1 0 0 0 62 71 1 0 0 0 46 72 1 0 0 0 60 73 1 0 0 0 74 58 1 1 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 74 79 1 0 0 0 76 80 1 1 0 0 77 22 1 1 0 0 78 81 1 1 0 0 79 82 1 6 0 0 80 83 1 0 0 0 1 81 1 6 0 0 70 84 1 0 0 0 84 85 1 0 0 0 85 86 1 0 0 0 85 87 1 6 0 0 86 88 1 0 0 0 86 89 1 1 0 0 87 90 1 0 0 0 88 91 2 0 0 0 90 92 2 0 0 0 90 93 1 0 0 0 91 94 1 0 0 0 94 95 1 0 0 0 95 96 1 0 0 0 96 97 1 0 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 102103 1 0 0 0 103104 1 0 0 0 104105 1 0 0 0 105106 1 0 0 0 M END > CHEBI:61753 > beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-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)-β-D-GalNAc-(1→4)-β-D-Gal-(1→4)-β-D-Glc as the sialopentaosyl component. > 3 > N-acetylgalactosaminyl GM1b; IV(4)GalNAcGM1b; GalNAcbeta1-4(NeuAcalpha2-3)Galbeta1-3GalNAcbeta1-4Galbeta1-4Glcbeta1-1Cer; GalNAc-isoGM1; GalNAc-isoGM1; GalNAc-GM1b; beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer; (Gal)2 (GalNAc)2 (Glc)1 (Neu5Ac)1 (Cer)1; (2S,3R,4E)-2-alkanamido-3-hydroxyoctadec-4-en-1-yl N-acetyl-beta-D-galactosaminyl-(1->4)-[5-acetyl-alpha-neuraminyl-(2->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-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-beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside > C64H109N4O36R > 1510.558 > 1509.68215 > 0 > [C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@@H](O[C@@H]3[C@H]([C@H](O[C@@H]4[C@H](O)[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]4CO)O)O[C@H](CO)[C@@H]3O)NC(C)=O)[C@@H]2O)CO)O[C@H]6[C@@H]([C@H]([C@@H](O)[C@H](O6)CO)O)NC(=O)C > G00167 > 11525808; 2450092; 2473071; 25748038; 7691804; 7926015; 8982115 $$$$