Marvin 08311111542D 102106 0 0 0 0 999 V2000 11.5663 -9.8621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1136 -8.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5663 -10.7003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2648 -9.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8400 -10.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1136 -7.6830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2927 -11.0635 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9912 -9.8621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4431 -7.2639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8120 -7.2639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9912 -10.6723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2927 -11.9016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6896 -9.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4431 -6.4257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7167 -7.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8120 -6.4257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5105 -7.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6896 -11.0635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5943 -12.2927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0191 -12.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1136 -6.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -6.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9903 -8.1020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5105 -6.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4160 -10.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8958 -11.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5943 -13.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9903 -8.9402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2639 -7.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2089 -5.6155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4160 -9.8342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1145 -11.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2639 -9.3592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7167 -9.3592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -8.1020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2089 -4.8333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9353 -6.0346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5375 -8.9402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2639 -10.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -10.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8111 -7.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9353 -4.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5105 -4.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6338 -5.6155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9074 -6.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8111 -9.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4431 -10.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9903 -10.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6338 -4.8333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3601 -6.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3601 -4.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0865 -4.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7570 -4.3863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4555 -4.8053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7570 -3.6040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1819 -4.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4834 -5.6435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4276 -3.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9083 -4.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4276 -2.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1539 -3.5761 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 18.6347 -4.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3611 -4.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0874 -4.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8138 -4.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8331 -5.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1025 -5.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0933 -6.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3867 -7.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3775 -8.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6470 -8.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6377 -9.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9312 -9.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9504 -10.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2812 -9.4710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6164 -10.8679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0191 -11.4825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7841 -4.8053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9903 -6.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 -8.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2376 -12.8273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5112 -13.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9081 -13.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5112 -14.0566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9081 -14.0286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2097 -14.4198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5787 -14.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7849 -14.4477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0585 -14.0286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3321 -14.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6057 -14.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5112 -14.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7849 -15.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0585 -13.1905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1818 -15.2579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9081 -15.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9081 -16.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6345 -15.2859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8465 -12.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 -11.4304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9804 -12.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3236 -13.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 6 2 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 6 0 0 0 9 14 1 0 0 0 0 9 15 1 1 0 0 0 10 16 1 0 0 0 0 10 17 1 6 0 0 0 11 18 1 1 0 0 0 12 19 1 0 0 0 0 12 20 1 6 0 0 0 14 21 1 0 0 0 0 14 22 1 1 0 0 0 23 15 1 1 0 0 0 16 24 1 1 0 0 0 18 25 1 0 0 0 0 19 26 1 1 0 0 0 19 27 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 30 24 1 6 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 6 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 1 0 0 0 34 40 1 0 0 0 0 35 41 1 1 0 0 0 36 42 1 0 0 0 0 36 43 1 1 0 0 0 37 44 1 0 0 0 0 37 45 1 1 0 0 0 38 46 1 1 0 0 0 40 47 1 0 0 0 0 40 48 2 0 0 0 0 42 49 1 0 0 0 0 44 50 1 6 0 0 0 49 51 1 1 0 0 0 8 11 1 0 0 0 0 16 21 1 0 0 0 0 35 38 1 0 0 0 0 44 49 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 6 0 0 0 54 56 1 0 0 0 0 54 57 1 1 0 0 0 55 58 1 0 0 0 0 56 59 2 0 0 0 0 58 60 2 0 0 0 0 58 61 1 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 5 75 1 0 0 0 0 5 76 2 0 0 0 0 7 77 1 1 0 0 0 43 78 1 0 0 0 0 22 79 1 0 0 0 0 41 80 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 82 84 1 0 0 0 0 83 85 1 0 0 0 0 84 86 1 0 0 0 0 85 87 1 6 0 0 0 85 86 1 0 0 0 0 84 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 84 92 1 1 0 0 0 88 93 1 6 0 0 0 89 94 1 1 0 0 0 86 95 1 1 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 96 98 2 0 0 0 0 81 99 1 1 0 0 0 99100 1 0 0 0 0 99101 2 0 0 0 0 27102 1 0 0 0 0 81 26 1 6 0 0 0 M END > CHEBI:28648 > beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer > A sialotriaosylceramide consisting of the pentasaccharide β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glc attached to the primary hydroxy function of ceramide. > 3 > CHEBI:5247; CHEBI:5210; CHEBI:21178 > GD2; ganglioside GD2; GalNAcbeta1->4(NeuAcalpha2->8NeuAcalpha2->3)Galbeta1->4Glc-Cer; GalNAcbeta1-4(NeuAcalpha2-8NeuAcalpha2-3)Galbeta1-4Glcbeta1-1'Cer; GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)LacCer; GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)Gal-beta1->4Glc-beta1->1'Cer; GalNAc(beta1-4)[NeuAc(alpha2-8)NeuAc(alpha2-3)]Gal(beta1-4)Glc(beta1-1)Cer; disialoganglioside GD2; beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1<->1')-Cer; (Gal)1 (GalNAc)1 (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->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl]-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside > C61H103N4O34R > 1436.47690 > 1435.64537 > 0 > [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])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](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)\C=C\CCCCCCCCCCCCC)O[C@@H]1CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO > C06134 > G00114 > LMSP0601AN00 > GD2 > 1371229; 1567198; 16341241; 1724444; 2448252; 25867522; 6204642; 7534889; 7691279; 9317004 $$$$