Mrv0541 02231511392D 113118 0 0 0 0 999 V2000 2.3452 -20.0145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3452 -20.8395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6307 -19.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6309 -21.2521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9161 -20.0147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9163 -20.8396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0595 -19.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 -21.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 -21.2522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 -19.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 -20.0148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2029 -18.3643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2029 -19.1892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4884 -17.9518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -19.6019 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7738 -18.3644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7739 -19.1893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9172 -17.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -20.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 -17.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 -18.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 -19.6017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6319 -18.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2915 -17.9240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9786 -18.3362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2915 -17.1545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6932 -17.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 -19.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9509 -16.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4080 -18.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9509 -15.9177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1224 -17.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8370 -18.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5516 -17.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2663 -18.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2853 -19.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5665 -19.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5576 -20.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8625 -20.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8536 -21.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1348 -21.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1259 -22.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4308 -23.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4496 -23.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 -21.6648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5126 -22.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2271 -21.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 -22.9023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9418 -21.6649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9416 -22.4900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2020 -22.9023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 -23.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 -21.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 -21.6650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 -22.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 -21.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -22.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 -24.1399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6563 -23.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 -24.1401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3711 -24.9651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6561 -25.3775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9411 -24.9650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0862 -23.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 -25.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 -26.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2261 -25.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 -24.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 -26.8076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3610 -26.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 -27.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9584 -27.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0759 -26.8077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3608 -28.0450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2710 -26.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9583 -28.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0758 -27.6326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3607 -28.8426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7911 -26.3679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7911 -25.5428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5337 -25.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5337 -24.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7910 -27.2203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5335 -26.8079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0761 -25.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7909 -28.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7908 -28.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5333 -29.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0757 -29.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 -22.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 -22.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 -22.9871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6029 -22.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9155 -23.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2005 -23.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3179 -22.9869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6030 -24.2245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5130 -22.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2006 -24.1972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3180 -23.8119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6032 -25.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 -22.5469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0329 -21.7219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7753 -21.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7753 -20.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 -23.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 -22.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3178 -21.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0332 -24.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 -25.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7758 -25.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3182 -25.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6784 -17.1036 0.0000 R 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 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 1 0 0 0 2 8 1 6 0 0 0 6 9 1 1 0 0 0 5 10 1 1 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 1 0 0 0 15 19 1 1 0 0 0 17 7 1 6 0 0 0 16 20 1 1 0 0 0 21 20 1 0 0 0 0 13 22 1 6 0 0 0 18 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 6 0 0 0 25 27 1 0 0 0 0 25 28 1 1 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 49 50 1 0 0 0 0 45 9 1 1 0 0 0 46 51 1 6 0 0 0 48 52 1 1 0 0 0 49 53 1 1 0 0 0 54 53 1 0 0 0 0 56 55 2 0 0 0 0 57 55 1 0 0 0 0 51 55 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 58 63 1 0 0 0 0 60 64 1 1 0 0 0 61 65 1 1 0 0 0 62 66 1 1 0 0 0 63 67 1 6 0 0 0 64 68 1 0 0 0 0 69 70 1 0 0 0 0 69 66 1 6 0 0 0 69 71 1 0 0 0 0 69 72 1 1 0 0 0 70 73 1 0 0 0 0 71 74 1 0 0 0 0 72 75 1 0 0 0 0 72 76 2 0 0 0 0 73 77 1 0 0 0 0 74 78 1 6 0 0 0 74 77 1 0 0 0 0 73 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 73 83 1 1 0 0 0 79 84 1 6 0 0 0 80 85 1 1 0 0 0 77 86 1 1 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 2 0 0 0 0 58 52 1 1 0 0 0 50 90 1 1 0 0 0 4 91 1 1 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 92 95 1 6 0 0 0 93 96 1 0 0 0 0 94 97 1 0 0 0 0 95 98 1 0 0 0 0 95 99 2 0 0 0 0 96100 1 0 0 0 0 97101 1 1 0 0 0 97100 1 0 0 0 0 96102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 96106 1 6 0 0 0 102107 1 1 0 0 0 103108 1 6 0 0 0 100109 1 6 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 110112 2 0 0 0 0 92 91 1 1 0 0 0 29113 1 0 0 0 0 M END > CHEBI:84976 > 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(d18:1/22:1) > A sialopentaosylceramide consisting of a α-Neu5Ac-(2→3)-β-D-Gal-(1→3)-β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glucosyl unit attached to a Cer(d18:1/22:1). > 3 > GD1-d18:1/22:1 > C88H154N4O39 > 1892.16776 > 1891.01902 > 0 > CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O $$$$