Ketcher 08171811482D 1 1.00000 0.00000 0 115120 0 0 0 999 V2000 17.7260 -13.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7260 -12.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9186 -11.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5669 -11.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9186 -10.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0442 -12.2097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5669 -10.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4077 -12.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7260 -10.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0442 -10.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1696 -12.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4077 -10.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1696 -13.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2951 -12.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2486 -9.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2951 -14.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0442 -14.2615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4206 -12.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2486 -8.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1231 -10.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4206 -13.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2951 -15.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0442 -15.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5461 -12.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1231 -8.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4077 -8.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9640 -9.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0895 -11.2343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5461 -14.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9186 -15.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1696 -15.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9640 -8.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8386 -10.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8386 -8.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7131 -8.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5204 -8.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3613 -8.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5204 -7.3325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2358 -8.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3949 -9.7879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5086 -6.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1104 -8.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6905 -5.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4081 -5.9037 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 27.9848 -8.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8594 -8.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7338 -8.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6084 -8.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6315 -9.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7519 -10.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7409 -11.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8902 -11.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8792 -12.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9996 -13.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9884 -14.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1379 -14.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1610 -15.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5332 -8.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1696 -10.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7051 -12.8152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5707 -18.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7298 -18.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6134 -18.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5707 -19.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4115 -19.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8552 -18.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6134 -17.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7298 -20.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2524 -18.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4115 -20.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8552 -19.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7388 -16.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4542 -16.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7298 -21.4258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7388 -15.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8980 -17.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4542 -15.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6134 -15.2369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8980 -15.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9808 -18.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9808 -17.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 -16.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9808 -19.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 -18.9705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8552 -16.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9808 -20.4504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9808 -21.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 -21.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8552 -21.9978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3625 -17.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8980 -14.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8552 -15.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1980 -16.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3571 -15.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1980 -17.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4826 -16.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3571 -17.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4826 -17.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3571 -18.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -15.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -14.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -14.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -13.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -16.8851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -16.3806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4826 -14.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -17.8605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -18.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -19.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4826 -19.4077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7025 -15.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7116 -15.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1980 -14.6315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0073 -16.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9064 -15.7523 0.0000 C 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 11 6 1 1 0 0 7 12 1 1 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 12 1 6 0 0 13 16 1 0 0 0 13 17 1 6 0 0 14 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 16 21 1 0 0 0 16 22 1 1 0 0 17 23 1 0 0 0 18 24 1 1 0 0 19 25 1 0 0 0 19 26 1 1 0 0 20 27 1 0 0 0 20 28 1 1 0 0 21 29 1 1 0 0 23 30 1 0 0 0 23 31 2 0 0 0 25 32 1 0 0 0 27 33 1 6 0 0 32 34 1 1 0 0 7 9 1 0 0 0 18 21 1 0 0 0 27 32 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 38 1 6 0 0 37 39 1 0 0 0 37 40 1 1 0 0 38 41 1 0 0 0 39 42 1 0 0 0 41 43 2 0 0 0 41 44 1 0 0 0 42 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 26 58 1 0 0 0 10 59 1 0 0 0 24 60 1 0 0 0 61 62 1 0 0 0 61 63 1 6 0 0 61 64 1 0 0 0 61 65 1 1 0 0 62 66 1 0 0 0 67 63 1 1 0 0 64 68 1 0 0 0 65 69 1 0 0 0 65 70 2 0 0 0 66 71 1 0 0 0 67 72 1 0 0 0 67 73 1 0 0 0 68 74 1 6 0 0 72 75 1 0 0 0 72 76 1 1 0 0 73 77 1 0 0 0 75 78 1 0 0 0 75 79 1 1 0 0 77 22 1 1 0 0 68 71 1 0 0 0 77 78 1 0 0 0 66 80 1 0 0 0 80 81 1 0 0 0 81 82 1 6 0 0 66 83 1 1 0 0 80 84 1 6 0 0 81 85 1 0 0 0 71 86 1 1 0 0 86 87 1 0 0 0 87 88 1 0 0 0 87 89 2 0 0 0 73 90 1 6 0 0 79 91 1 0 0 0 85 92 1 0 0 0 93 94 1 0 0 0 93 95 1 0 0 0 94 96 1 0 0 0 95 97 1 0 0 0 96 98 1 0 0 0 97 99 1 6 0 0 97 98 1 0 0 0 96100 1 0 0 0 100101 1 0 0 0 101102 1 0 0 0 102103 1 0 0 0 96104 1 1 0 0 100105 1 6 0 0 101106 1 1 0 0 98107 1 1 0 0 107108 1 0 0 0 108109 1 0 0 0 108110 2 0 0 0 93111 1 1 0 0 93 82 1 6 0 0 111112 2 0 0 0 111113 1 0 0 0 114115 1 0 0 0 57114 1 0 0 0 M CHG 2 69 -1 113 -1 M END > CHEBI:141657 > N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d20:0)(2-) > 2 > N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylicosasphinganine(2-); N-acetyl-alpha-neuraminosyl-(2->8)-N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyleicosasphinganine(2-); GD1c (d20:0)(2-); ganglioside GD1c (d20:0); alpha-NeuAc-(2->8)-alpha-NeuAc-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:0)(2-) > C69H117N4O39R > 1626.673 > 1625.72949 > -2 > 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](CCCCCCCCCCCCCCCCC)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]4[C@@H]([C@@H](O[C@]5(O[C@]([C@@H]([C@H](C5)O)NC(C)=O)([C@@H]([C@H](O[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)[O-])CO)O)[H])C([O-])=O)[C@H]([C@H](O4)CO)O)O)NC(C)=O $$$$