Ketcher 11271515572D 1 1.00000 0.00000 0 69 71 0 1 0 999 V2000 11.6746 -19.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7082 -18.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5821 -17.8656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8680 -17.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5821 -16.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2880 -18.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8680 -16.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9604 -18.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4561 -16.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7418 -16.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0278 -16.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3300 -15.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1873 -16.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3300 -14.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1704 -16.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1704 -14.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4561 -14.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0442 -15.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1368 -17.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0442 -14.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6159 -14.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8845 -16.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9180 -14.5044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7921 -15.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6324 -14.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5064 -14.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6324 -13.4960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.3803 -14.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5400 -15.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4727 -12.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4727 -11.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3467 -13.4624 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 10.6326 -20.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7923 -19.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6326 -21.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4730 -20.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9184 -20.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7923 -21.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3133 -20.0839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4730 -21.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9184 -21.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7923 -22.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 -19.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1442 -20.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2552 -19.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -19.9695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 -20.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1154 -18.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0582 -21.0905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 -21.6301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 -22.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1367 -23.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9184 -23.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2449 -14.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1097 -14.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9744 -14.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8390 -14.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7038 -14.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7450 -15.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8936 -16.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9190 -17.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0970 -17.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1222 -18.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2709 -19.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2963 -20.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4741 -20.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5154 -21.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6733 -22.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7157 -23.4838 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 6 0 0 4 7 1 0 0 0 4 8 1 1 0 0 5 9 1 1 0 0 5 10 1 0 0 0 7 11 1 1 0 0 12 9 1 6 0 0 11 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 16 1 0 0 0 14 17 1 1 0 0 15 18 1 0 0 0 15 19 1 1 0 0 16 20 1 0 0 0 17 21 1 0 0 0 18 22 1 6 0 0 20 23 1 1 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 6 0 0 26 28 1 0 0 0 26 29 1 1 0 0 27 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 7 10 1 0 0 0 18 20 1 0 0 0 33 34 1 0 0 0 33 1 1 6 0 0 33 35 1 0 0 0 33 36 1 1 0 0 34 37 1 0 0 0 35 38 1 0 0 0 36 39 1 0 0 0 36 40 2 0 0 0 37 41 1 0 0 0 38 42 1 6 0 0 38 41 1 0 0 0 37 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 37 47 1 1 0 0 43 48 1 1 0 0 44 49 1 6 0 0 41 50 1 1 0 0 50 51 1 0 0 0 51 52 1 0 0 0 51 53 2 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 63 64 1 0 0 0 64 65 1 0 0 0 65 66 1 0 0 0 66 67 1 0 0 0 67 68 1 0 0 0 68 69 1 0 0 0 28 54 2 0 0 0 M END > CHEBI:90588 > alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:1) > A sialodiosylceramide that consists of an α-Neu5Ac-(2→3)-β-D-Gal-(1→4)-β-D-Glc moiety attached via a glycosidic bond at position 1 of N-acylicosasphingosine. > 3 > ganglioside GM3(d20:1); alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer(d20:1); alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylicosasphingosine; alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylicosasphing-4-enine > C44H77N2O21R > 970.085 > 969.50188 > 0 > O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)NC(=O)*)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O $$$$