Marvin 04191014522D 127133 0 0 1 0 999 V2000 4.7056 -23.8641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9039 -23.8641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1301 -24.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5027 -23.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 -24.5858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7529 -25.2789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8799 -23.0953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9414 -24.5338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9274 -25.2932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1633 -25.9628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 -24.5765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2232 -25.2743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3605 -25.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 -25.9714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 -25.3074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 -23.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5934 -26.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 -26.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 -26.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -27.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 -26.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 -22.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9864 -21.7361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2718 -22.1485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9864 -20.9108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 -21.7354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2719 -22.9741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 -20.4976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5572 -20.9100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1336 -22.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5574 -23.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 -19.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 -20.4967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5574 -24.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 -22.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5232 -19.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8201 -20.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3627 -18.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8201 -21.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5078 -19.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1052 -20.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3627 -18.0106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5352 -21.3658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2227 -20.1832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7027 -17.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0776 -17.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2227 -20.9807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5352 -22.1908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9103 -19.7707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7027 -16.7730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9876 -17.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0776 -16.7730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7652 -18.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9103 -21.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8477 -22.5758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2503 -22.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3627 -16.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9876 -16.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2725 -18.4231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7652 -16.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6252 -20.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1601 -22.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8477 -23.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2725 -19.2481 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5576 -18.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4527 -15.9756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6252 -20.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3128 -21.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1601 -23.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5576 -19.6606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9876 -19.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 -18.4231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4527 -15.2055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1678 -16.3881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8426 -19.2481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5576 -20.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9876 -20.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 -18.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1678 -14.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7652 -14.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8553 -15.9756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1402 -17.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 -19.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7027 -20.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2725 -20.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8553 -15.2055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5703 -16.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5703 -14.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5277 -19.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8852 -21.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2503 -21.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0502 -15.1781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2725 -16.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -18.4782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 -20.8707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1275 -20.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 -20.8707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4126 -21.6958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1275 -22.1083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8426 -21.6958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6975 -20.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 -22.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5576 -22.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 -19.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2849 -15.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9446 -14.7655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6317 -15.1778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9446 -13.9959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3463 -14.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6592 -16.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6042 -13.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0610 -15.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6042 -12.7591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3188 -13.9684 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 16.7756 -14.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4902 -15.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2049 -14.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9195 -15.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5791 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2937 -15.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0083 -14.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7230 -15.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4376 -14.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1522 -15.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8668 -14.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5815 -15.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2411 -14.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 6 0 0 0 6 9 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 5 15 1 1 0 0 0 11 16 1 1 0 0 0 12 17 1 6 0 0 0 9 18 1 1 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 6 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 1 0 0 0 27 31 1 0 0 0 0 28 32 1 1 0 0 0 29 33 1 1 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 28 29 1 0 0 0 0 32 36 1 0 0 0 0 37 38 1 6 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 1 0 0 0 42 38 1 1 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 42 45 1 0 0 0 0 42 46 1 0 0 0 0 43 47 1 0 0 0 0 43 48 1 0 0 0 0 44 49 1 6 0 0 0 45 50 1 0 0 0 0 45 51 1 1 0 0 0 46 52 1 0 0 0 0 46 53 1 6 0 0 0 47 54 1 1 0 0 0 48 55 1 0 0 0 0 48 56 1 6 0 0 0 50 57 1 0 0 0 0 50 58 1 1 0 0 0 59 51 1 1 0 0 0 52 60 1 1 0 0 0 54 61 1 0 0 0 0 55 62 1 1 0 0 0 55 63 1 0 0 0 0 59 64 1 0 0 0 0 59 65 1 0 0 0 0 66 60 1 6 0 0 0 61 67 2 0 0 0 0 61 68 1 0 0 0 0 63 69 1 0 0 0 0 64 70 1 0 0 0 0 64 71 1 6 0 0 0 65 72 1 0 0 0 0 66 73 1 0 0 0 0 66 74 1 0 0 0 0 70 75 1 0 0 0 0 70 76 1 1 0 0 0 71 77 1 0 0 0 0 72 78 1 1 0 0 0 73 79 1 0 0 0 0 73 80 1 1 0 0 0 74 81 1 0 0 0 0 74 82 1 1 0 0 0 75 83 1 1 0 0 0 77 84 1 0 0 0 0 77 85 2 0 0 0 0 79 86 1 0 0 0 0 81 87 1 6 0 0 0 86 88 1 1 0 0 0 44 47 1 0 0 0 0 52 57 1 0 0 0 0 72 75 1 0 0 0 0 81 86 1 0 0 0 0 41 89 1 0 0 0 0 41 90 2 0 0 0 0 43 91 1 1 0 0 0 80 92 1 0 0 0 0 58 93 1 0 0 0 0 78 94 1 0 0 0 0 95 76 1 1 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 95100 1 0 0 0 0 97101 1 1 0 0 0 98 22 1 1 0 0 0 99102 1 1 0 0 0 100103 1 6 0 0 0 101104 1 0 0 0 0 1102 1 6 0 0 0 88105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 106108 1 6 0 0 0 107109 1 0 0 0 0 107110 1 1 0 0 0 108111 1 0 0 0 0 109112 2 0 0 0 0 111113 2 0 0 0 0 111114 1 0 0 0 0 112115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 M END > CHEBI:59228 > beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer > A sialopentaosylceramide having ?-D-GalNAc-(1?4)-[?-Neu5Ac-(2?3)]-?-D-Gal-(1?3)-?-D-GalNAc-(1?4)-[?-Neu5Ac-(2?3)]-?-D-Gal-(1?4)-?-D-Glc as the sialopentaosyl component. > 3 > N-Acetylgalactosaminyl GD1a; IV(4)GalNAcGD1a; Ganglioside GalNAc-GD1a; GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-3GalNAcbeta1-4(Neu5Acalpha2-3)Galbeta1-4Glcbeta1-1'Cer; GalNAc-GD1a ganglioside; GalNAc-GD1a; beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer; (Gal)2 (GalNAc)2 (Glc)1 (Neu5Ac)2 (Cer)1 > (2S,3R,4E)-2-(acylamino)-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)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside > C75H126N5O44R > 1801.81000 > 1800.77757 > 0 > [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]3CO)[C@H](O)[C@H]2O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO > G00168 > LMSP0601BG00 > 10949532; 2450092; 25748038; 25867522; 26050638; 8982115 $$$$