Mrv1652310081920082D 28 30 0 0 1 0 999 V2000 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 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 0.0000 -2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 0 0 0 8 2 1 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 5 1 0 0 0 0 11 10 2 0 0 0 0 12 4 1 0 0 0 0 13 7 1 0 0 0 0 14 3 1 0 0 0 0 14 12 2 0 0 0 0 15 6 2 0 0 0 0 15 10 1 0 0 0 0 16 8 1 1 0 0 0 16 13 1 0 0 0 0 17 11 1 0 0 0 0 18 12 1 0 0 0 0 13 19 1 1 0 0 0 23 1 1 0 0 0 0 23 14 1 0 0 0 0 24 15 1 0 0 0 0 24 16 1 0 0 0 0 25 9 1 0 0 0 0 26 20 1 0 0 0 0 26 21 2 0 0 0 0 26 22 2 0 0 0 0 26 25 1 0 0 0 0 13 27 1 6 0 0 0 16 28 1 6 0 0 0 M END > NP0334458 > NP-MRD > [H][C@@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(O)=C(OC)C=C1 > InChI=1S/C16H16O9S/c1-23-14-3-2-8(4-12(14)18)16-13(19)7-10-11(17)5-9(6-15(10)24-16)25-26(20,21)22/h2-6,13,16-19H,7H2,1H3,(H,20,21,22)/t13-,16-/m1/s1 > NCEYJABYRYYGNC-CZUORRHYSA-N > C16H16O9S > 384.36 > 384.051503269 > 8 > 42 > 36.15612306327577 > 1 > 4 > 0 > 0 > [(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid > 0.11 > -0.5744568264190506 > -2.61 > 0 > 3 > -1 > 9.034278292521856 > -2.301164163197444 > -3.304320392805675 > 142.75 > 88.4738 > 4 > 1 > 9.43e-01 g/l > [(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid > 0 > NP0334458 > 4'-Methylepicatechin 7-sulfate $$$$