Ketcher 09051913312D 1 1.00000 0.00000 0 83 87 0 1 0 999 V2000 15.5736 -11.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4431 -8.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4431 -9.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5736 -8.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5736 -10.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7039 -8.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7039 -9.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3127 -8.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3127 -10.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8344 -10.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8344 -8.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9649 -8.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9214 -6.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9214 -7.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0518 -6.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0518 -8.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1822 -6.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1822 -7.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7910 -6.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7910 -8.0740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0518 -9.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3127 -6.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4431 -6.5679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0518 -10.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5539 -11.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5539 -9.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5578 -9.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0599 -10.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5578 -11.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0599 -9.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0640 -10.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0599 -12.5561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0518 -12.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6605 -7.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5300 -8.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6605 -6.5679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6605 -3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6605 -4.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7910 -3.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7910 -5.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9214 -3.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9214 -4.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5303 -3.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5303 -5.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0518 -5.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0518 -3.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1823 -3.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1388 -1.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1388 -2.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2692 -1.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2692 -3.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3997 -1.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3997 -2.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0084 -1.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0084 -3.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2692 -4.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5303 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6605 -1.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8782 -1.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6810 -1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5172 -1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6810 -0.0752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3870 -1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5507 -2.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4838 0.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2568 -1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4838 1.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3535 -0.0416 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0 31.1265 -0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9963 -1.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8661 -0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7357 -1.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7587 -2.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8840 -2.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8729 -3.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0270 -4.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0159 -5.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1413 -5.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1301 -6.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2841 -7.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3070 -8.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0872 -8.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0246 -8.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 2 8 1 1 0 0 3 9 1 6 0 0 5 1 1 1 0 0 7 10 1 1 0 0 6 11 1 1 0 0 12 11 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 13 19 1 1 0 0 14 20 1 6 0 0 16 21 1 1 0 0 18 8 1 6 0 0 17 22 1 1 0 0 23 22 1 0 0 0 25 24 1 0 0 0 26 24 1 0 0 0 26 21 1 1 0 0 26 27 1 0 0 0 27 30 1 1 0 0 27 28 1 0 0 0 28 31 1 6 0 0 28 29 1 0 0 0 29 25 1 0 0 0 29 32 1 6 0 0 25 33 1 6 0 0 20 34 1 0 0 0 34 35 1 0 0 0 34 36 2 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 38 40 1 0 0 0 39 41 1 0 0 0 40 42 1 0 0 0 41 42 1 0 0 0 37 43 1 1 0 0 38 44 1 6 0 0 40 19 1 1 0 0 42 45 1 1 0 0 41 46 1 1 0 0 47 46 1 0 0 0 48 49 1 0 0 0 48 50 1 0 0 0 49 51 1 0 0 0 50 52 1 0 0 0 51 53 1 0 0 0 52 53 1 0 0 0 48 54 1 1 0 0 49 55 1 6 0 0 51 56 1 1 0 0 53 43 1 6 0 0 52 57 1 1 0 0 58 57 1 0 0 0 54 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 60 62 1 6 0 0 61 63 1 0 0 0 61 64 1 1 0 0 62 65 1 0 0 0 63 66 2 0 0 0 65 67 2 0 0 0 65 68 1 0 0 0 66 69 1 0 0 0 69 70 1 0 0 0 70 71 1 0 0 0 71 72 1 0 0 0 72 73 1 0 0 0 73 74 1 0 0 0 74 75 1 0 0 0 75 76 1 0 0 0 76 77 1 0 0 0 77 78 1 0 0 0 78 79 1 0 0 0 79 80 1 0 0 0 80 81 1 0 0 0 82 83 1 0 0 0 81 82 1 0 0 0 M END > CHEBI:144754 > beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d20:1(4E)) > 2 > SSEA-1(d20:1(4E)); Le(x) pentasaccharide(d20:1(4E)); beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-icosasphingosine; beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acyl-eicosasphing-4-enine; beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d20:1(4E)); a neolactoside III(3)-alpha-Fuc-nLc4Cer(d20:1(4E)) > C53H93N2O27R > 1190.305 > 1189.59657 > 0 > O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCCCC)O)NC(=O)*)O)O)O)NC(C)=O)O[C@@H]5O[C@H]([C@H]([C@H]([C@@H]5O)O)O)C)O $$$$