CDK 1030232203 59 62 0 0 0 0 0 0 0 0999 V2000 5.7159 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1448 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -1.2375 0.0000 C 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 7.8593 -4.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1448 -4.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 -4.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5738 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8593 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5738 -5.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5738 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2883 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6769 -2.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2883 -4.9501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8593 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0027 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2883 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7599 -3.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3612 -4.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 -5.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0027 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5773 -2.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0027 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5738 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4673 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7172 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4303 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7159 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1424 -3.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 -3.9188 0.0000 C 0 0 0 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 6.4303 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 2.4750 0.0000 C 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 5.0014 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 0.8250 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 4.2869 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 O 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 3.5724 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -2.4750 0.0000 C 0 0 0 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 1.4289 -2.8875 0.0000 C 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 4 2 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 6 0 0 0 5 8 1 0 0 0 0 9 6 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 12 9 1 0 0 0 0 9 13 1 1 0 0 0 11 14 1 0 0 0 0 12 15 1 6 0 0 0 16 12 1 0 0 0 0 13 17 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 6 0 0 0 16 20 1 1 0 0 0 21 16 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 18 24 1 6 0 0 0 19 25 1 0 0 0 0 26 19 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 1 0 0 0 21 29 1 0 0 0 0 23 30 1 0 0 0 0 31 25 1 0 0 0 0 26 32 1 1 0 0 0 33 26 1 0 0 0 0 28 34 1 0 0 0 0 30 35 2 0 0 0 0 36 31 1 0 0 0 0 31 37 1 6 0 0 0 33 38 1 6 0 0 0 34 39 2 0 0 0 0 34 40 1 0 0 0 0 36 41 1 1 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 44 41 1 6 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 47 45 1 0 0 0 0 48 46 1 0 0 0 0 49 47 1 0 0 0 0 47 50 1 1 0 0 0 48 51 1 6 0 0 0 48 52 1 0 0 0 0 49 53 1 6 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 10 11 1 0 0 0 0 29 30 1 0 0 0 0 33 36 1 0 0 0 0 48 49 1 0 0 0 0 M END > CHEBI:223630 > Deltamycin A4 > 2 > [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(3R,7R,8S,9S,10R,12R,14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate > C42H67NO16 > 841.989 > 841.44599 > 0 > O=C1C=CC2OC2C[C@H](OC(=O)C[C@H]([C@@H]([C@H]([C@H](C[C@H]1C)CC=O)O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H]([C@H](OC(=O)CC(C)C)[C@@](C4)(O)C)C)[C@@H]([C@H]3O)N(C)C)C)OC)OC(=O)C)C > InChI=1S/C42H67NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27,29-31,34-41,49-50H,14,16-20H2,1-11H3/b13-12+/t22-,23-,24-,25+,27+,29?,30?,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 > FQVHOULQCKDUCY-JXCZFYCESA-N $$$$