Mrv1652309072205302D 25 25 0 0 1 0 999 V2000 -4.2868 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 5.3625 0.0000 O 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 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 5 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > NP0243042 > NP-MRD > COC1=CC(\C=C\C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=CC=C1O > InChI=1S/C16H20O9/c1-25-12-6-8(2-4-9(12)18)3-5-10(19)13(21)15(23)16(24)14(22)11(20)7-17/h2-6,11,14-18,20,22-24H,7H2,1H3/b5-3+/t11-,14-,15+,16+/m1/s1 > FWHJRKHBZLMKQW-DZLOKQDQSA-N > C16H20O9 > 356.327 > 356.110732224 > 9 > 45 > 34.336888528792606 > 1 > 6 > 0 > 0 > (1E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione > -0.8927037333333334 > 0 > 1 > 0 > 9.521780530836145 > 8.245142674248113 > -2.9742201212341994 > 164.75 > 86.0284 > 9 > 0 > (1E,5R,6S,7R,8R)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione > 0 > NP0243042 > (1e,5r,6s,7r,8r)-5,6,7,8,9-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)non-1-ene-3,4-dione $$$$