CDK 1030232200 55 61 0 0 0 0 0 0 0 0999 V2000 3.5724 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4290 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1435 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.4751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2870 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0014 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0014 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0014 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7159 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2870 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0014 2.4751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4304 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0014 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 14 20 2 0 0 0 0 21 16 1 0 0 0 0 17 22 1 0 0 0 0 21 23 1 1 0 0 0 24 21 1 0 0 0 0 25 23 1 1 0 0 0 24 26 1 6 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 31 28 1 0 0 0 0 32 29 1 0 0 0 0 33 31 1 0 0 0 0 31 34 1 6 0 0 0 32 35 1 6 0 0 0 33 36 1 6 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 39 36 1 6 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 42 40 1 0 0 0 0 43 41 1 0 0 0 0 44 42 1 0 0 0 0 42 45 1 1 0 0 0 43 46 1 1 0 0 0 44 47 1 1 0 0 0 48 47 1 6 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 51 49 1 0 0 0 0 50 52 1 0 0 0 0 53 51 1 0 0 0 0 51 54 1 1 0 0 0 53 55 1 1 0 0 0 8 11 1 0 0 0 0 12 16 1 0 0 0 0 15 20 1 0 0 0 0 22 24 1 0 0 0 0 32 33 1 0 0 0 0 43 44 1 0 0 0 0 52 53 1 0 0 0 0 M END > CHEBI:205917 > Cosmomycin B > 2 > C40H53NO14 > 771.857 > 771.34661 > 0 > O=C1C2=C(O)C3=C([C@@H](O[C@@H]4O[C@H]([C@@H](O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)CC6)C)[C@H](C5)O)C)[C@H](C4)N(C)C)C)[C@@](O)(CC)CC3)C(=C2C(=O)C=7C1=C(O)C=CC7)O > InChI=1S/C40H53NO14/c1-7-40(49)14-13-21-30(36(48)32-31(34(21)46)35(47)29-20(33(32)45)9-8-10-24(29)43)39(40)55-27-15-22(41(5)6)37(18(3)51-27)54-28-16-25(44)38(19(4)52-28)53-26-12-11-23(42)17(2)50-26/h8-10,17-19,22-23,25-28,37-39,42-44,46,48-49H,7,11-16H2,1-6H3/t17-,18-,19-,22-,23-,25-,26-,27-,28-,37+,38+,39+,40+/m0/s1 > MYQIMJTUIOIEOX-LVWNLLCFSA-N $$$$