Ketcher 02032014192D 1 1.00000 0.00000 0 69 72 0 0 0 999 V2000 -4.8634 -18.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7297 -18.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7297 -19.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5963 -18.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5963 -20.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4626 -18.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4626 -19.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8634 -20.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5963 -21.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3290 -20.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3290 -18.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1954 -18.7550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 -20.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -19.3892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -21.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9970 -18.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 -18.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 -18.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 -18.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 -18.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 -18.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 -18.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 -18.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 -18.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8003 -18.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -18.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 -19.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5963 -22.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7298 -22.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4626 -22.7566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7298 -23.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4627 -23.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5963 -24.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8635 -22.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8635 -24.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5963 -25.2576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3289 -24.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3289 -25.2576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6553 -25.2821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5050 -25.7539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8177 -25.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8629 -24.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5055 -26.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 -26.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 -23.8049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -25.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6679 -27.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 -27.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3821 -27.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3709 -28.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2649 -28.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2531 -29.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3142 -26.2398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2884 -26.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4975 -28.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6684 -28.2394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7732 -28.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 -29.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9064 -28.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0619 -20.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9283 -20.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1954 -20.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1956 -21.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0620 -22.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9283 -21.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3292 -22.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0621 -23.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7948 -22.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7948 -20.2554 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 1 1 1 0 0 3 8 1 6 0 0 5 9 1 1 0 0 7 10 1 6 0 0 6 11 1 1 0 0 12 11 1 0 0 0 14 13 2 0 0 0 15 13 1 0 0 0 8 13 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 24 27 2 0 0 0 1 16 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 31 33 1 0 0 0 32 33 1 0 0 0 29 34 1 6 0 0 31 35 1 1 0 0 33 36 1 1 0 0 32 37 1 1 0 0 38 37 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 1 0 0 40 43 1 0 0 0 41 44 1 0 0 0 42 45 1 0 0 0 42 46 2 0 0 0 43 47 1 0 0 0 44 48 1 6 0 0 44 47 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 43 53 1 1 0 0 49 54 1 1 0 0 50 55 1 6 0 0 47 56 1 1 0 0 56 57 1 0 0 0 57 58 1 0 0 0 57 59 2 0 0 0 43 49 1 0 0 0 39 35 1 6 0 0 28 9 1 1 0 0 61 60 1 0 0 0 62 60 1 0 0 0 62 63 1 0 0 0 63 66 1 1 0 0 63 64 1 0 0 0 64 67 1 6 0 0 64 65 1 0 0 0 65 61 1 0 0 0 65 68 1 6 0 0 61 69 1 6 0 0 62 10 1 1 0 0 M CHG 1 45 -1 M END > CHEBI:145985 > methyl 8-{[N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl]oxy}nonanoate(1-) > 2 > methyl 8-{[N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl]oxy}nonanoate > C41H69N2O25 > 989.993 > 989.41949 > -1 > O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2O[C@H]([C@H]([C@H]([C@@H]2O)O)O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)NC(=O)C)CCCCCCCCC(OC)=O > InChI=1S/C41H70N2O25/c1-17-27(52)30(55)31(56)38(62-17)65-33-23(16-46)64-37(61-12-10-8-6-5-7-9-11-24(51)60-4)26(43-19(3)48)35(33)66-39-32(57)36(29(54)22(15-45)63-39)68-41(40(58)59)13-20(49)25(42-18(2)47)34(67-41)28(53)21(50)14-44/h17,20-23,25-39,44-46,49-50,52-57H,5-16H2,1-4H3,(H,42,47)(H,43,48)(H,58,59)/p-1/t17-,20-,21+,22+,23+,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39-,41-/m0/s1 > MRVHODPGJNSPTI-KYXCDNDQSA-M > 7721776 $$$$