CDK 1030232203 53 55 0 0 0 0 0 0 0 0999 V2000 0.7144 6.6000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2869 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5723 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 2.4750 0.0000 C 0 0 1 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 5.7158 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 7.0125 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 4.2869 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 3.3000 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 3.5723 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 3.7125 0.0000 O 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 4.2869 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.8250 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 2.1434 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5723 -2.4750 0.0000 C 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 -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 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 10 8 1 6 0 0 0 11 10 1 0 0 0 0 12 10 1 0 0 0 0 11 13 1 1 0 0 0 14 11 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 1 0 0 0 17 13 1 6 0 0 0 14 18 1 6 0 0 0 19 14 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 23 19 1 0 0 0 0 20 24 1 0 0 0 0 25 21 1 0 0 0 0 26 22 1 0 0 0 0 23 27 1 1 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 32 25 1 0 0 0 0 25 33 1 6 0 0 0 26 34 1 6 0 0 0 28 35 1 0 0 0 0 28 36 2 0 0 0 0 29 37 1 0 0 0 0 32 38 1 6 0 0 0 39 32 1 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 2 0 0 0 0 39 43 1 6 0 0 0 39 44 1 0 0 0 0 40 45 2 0 0 0 0 41 46 2 0 0 0 0 41 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 2 0 0 0 0 50 48 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 6 0 0 0 51 53 1 0 0 0 0 19 15 1 1 0 0 0 26 32 1 0 0 0 0 37 40 1 0 0 0 0 M END > CHEBI:224776 > O-demethylpaulomycin A > 2 > (3R)-3-[(2R,3R,4R,5R,6R)-6-(acetyloxymethyl)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyl-5-[(1S)-1-[(2R)-2-methylbutanoyl]oxyethyl]oxan-2-yl]oxy-3-hydroxy-5-[(E)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid > C33H44N2O17S > 772.770 > 772.23607 > 0 > S=C=N/C(/C(=O)O[C@H]1[C@H](O[C@H]2O[C@H]([C@](O)([C@@H](OC(=O)[C@@H](CC)C)C)[C@H](C2)O)C)[C@@H](O)[C@H]([C@@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@@H]1COC(=O)C)=C/C > InChI=1S/C33H44N2O17S/c1-7-13(3)30(43)49-15(5)33(46)14(4)48-21(9-20(33)38)51-26-24(39)28(32(45)10-18(37)23(34)22(27(32)40)29(41)42)50-19(11-47-16(6)36)25(26)52-31(44)17(8-2)35-12-53/h8,13-15,19-21,24-26,28,34,38-40,45-46H,7,9-11H2,1-6H3,(H,41,42)/b17-8+,34-23?/t13-,14+,15+,19-,20+,21-,24-,25-,26-,28-,32+,33+/m1/s1 > MMHXEYFKFMVGKP-GZEXJTPRSA-N $$$$