Mrv1652306242117273D 50 53 0 0 0 0 999 V2000 -6.4615 -1.7279 1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 -1.4011 1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9488 -0.3116 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0097 0.4201 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7908 1.4865 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9293 2.2842 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4819 1.7827 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 1.0474 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 -0.0180 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 -0.7979 0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 -1.7734 1.6871 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -0.4834 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 -1.2380 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 -2.3074 1.9405 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -0.9249 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 0.1303 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 0.4983 -0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 -0.0809 -0.0851 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6747 -0.5592 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9822 -0.6609 -0.7415 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1716 -1.9506 0.0232 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5084 -2.0406 0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2266 0.4923 0.2081 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7904 1.5766 -0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8515 0.8965 0.6258 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5351 2.2095 0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 0.8652 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 0.5813 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 1.3613 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 2.3322 -1.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5305 -2.7063 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0755 -1.8251 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9315 -0.9240 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0354 0.1524 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5968 3.3101 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3387 1.8358 -2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7299 2.4204 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3043 2.6128 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 -2.8171 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 -1.5195 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8177 -0.9373 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7224 -0.6126 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -1.9689 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8801 -2.8409 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0714 -2.5407 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9039 0.2367 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6305 1.4826 -1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 0.7424 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 2.5011 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 1.7094 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 16 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 9 3 1 0 0 0 0 28 12 1 0 0 0 0 29 8 1 0 0 0 0 25 18 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 4 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 18 41 1 1 0 0 0 20 42 1 6 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 1 0 0 0 24 47 1 0 0 0 0 25 48 1 1 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > NP0016396 > NP-MRD > [H]OC1=C2C(=O)C3=C(C([H])=C(C([H])=C3OC([H])([H])[H])C([H])([H])[H])C(=O)C2=C([H])C(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])=C1[H] > InChI=1S/C21H20O9/c1-8-3-10-16(13(4-8)28-2)19(26)15-11(17(10)24)5-9(6-12(15)23)29-21-20(27)18(25)14(7-22)30-21/h3-6,14,18,20-23,25,27H,7H2,1-2H3/t14-,18-,20-,21+/m1/s1 > YSOKOLXNOPRZHN-STCFGPAYSA-N > C21H20O9 > 416.382 > 416.110732224 > 9 > 50 > 42.45326246341402 > 1 > 4 > 0 > 1 > 3-{[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-hydroxy-8-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione > 1.24 > 1.679592403666666 > -2.78 > 0 > 4 > 0 > 12.26481972877 > 8.058425006348664 > -2.9811523889378835 > 142.75000000000003 > 102.79910000000001 > 4 > 1 > 6.88e-01 g/l > 3-{[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-hydroxy-8-methoxy-6-methylanthracene-9,10-dione > 0 > NP0016396 > 1-O-methyl-6-O-(α-D-ribofuranosyl)emodin $$$$