CDK 1029232202 32 33 0 0 0 0 0 0 0 0999 V2000 5.7158 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 0.7144 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 3.1599 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 1 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 0.7144 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7144 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7144 0.8250 0.0000 O 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 -1.4290 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7144 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -2.8875 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 5 3 1 0 0 0 0 4 6 2 0 0 0 0 7 5 1 0 0 0 0 5 8 1 6 0 0 0 9 6 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 6 0 0 0 9 12 1 1 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 18 16 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 1 0 0 0 19 21 1 0 0 0 0 22 20 1 1 0 0 0 22 23 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 24 26 1 1 0 0 0 27 24 1 0 0 0 0 28 25 1 0 0 0 0 25 29 1 6 0 0 0 27 30 1 6 0 0 0 28 31 1 1 0 0 0 29 32 1 0 0 0 0 18 19 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEBI:204484 > 7-O-(alpha-glucosyl)-cineromycin B > 2 > (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-5,9,13,14-tetramethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetradeca-3,6,9-trien-2-one > C23H36O9 > 456.532 > 456.23593 > 0 > O=C1O[C@@H]([C@H](CCC=C(C)[C@H](C=C[C@](C=C1)(O)C)O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)C)C > InChI=1S/C23H36O9/c1-13-6-5-7-14(2)16(8-10-23(4,29)11-9-18(25)30-15(13)3)31-22-21(28)20(27)19(26)17(12-24)32-22/h7-11,13,15-17,19-22,24,26-29H,5-6,12H2,1-4H3/b10-8+,11-9+,14-7+/t13-,15+,16-,17+,19+,20-,21+,22-,23+/m0/s1 > HFUKSHWNUBWWHB-UGERLSFTSA-N $$$$