Mrv1652310081917352D 26 27 0 0 1 0 999 V2000 2.1434 1.2375 0.0000 C 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 2.8579 3.3000 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 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 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 0.7145 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.9500 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 0.7145 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 6.1875 0.0000 O 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 -1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 0 0 0 5 1 1 0 0 0 0 5 2 1 0 0 0 0 5 4 2 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 7 6 2 0 0 0 0 9 8 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 11 12 1 6 0 0 0 13 10 1 0 0 0 0 14 6 1 0 0 0 0 8 15 1 1 0 0 0 16 9 1 0 0 0 0 17 10 1 0 0 0 0 18 12 2 0 0 0 0 19 12 1 0 0 0 0 20 7 1 0 0 0 0 13 20 1 1 0 0 0 21 11 1 0 0 0 0 21 13 1 0 0 0 0 8 22 1 6 0 0 0 23 9 1 0 0 0 0 24 10 1 0 0 0 0 11 25 1 6 0 0 0 13 26 1 6 0 0 0 M END > NP0334451 > NP-MRD > [H][C@]1(OC2=C(O)C=C(C)C=C2)O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C1([H])O > InChI=1S/C13H16O8/c1-5-2-3-7(6(14)4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)/t8-,9?,10?,11-,13+/m1/s1 > PLHZIQGSGAGOQO-PXSDQIBWSA-N > C13H16O8 > 300.263 > 300.084517475 > 8 > 37 > 28.265636997798232 > 1 > 5 > 0 > 1 > (2R,4R,6R)-3,4,5-trihydroxy-6-(2-hydroxy-4-methylphenoxy)oxane-2-carboxylic acid > -0.39 > -0.06825699333333302 > -1.16 > 0 > 2 > -1 > 9.919261275936368 > 3.104705178105411 > -3.6868279752750066 > 136.68 > 67.07280000000002 > 3 > 1 > 2.06e+01 g/l > (2R,4R,6R)-3,4,5-trihydroxy-6-(2-hydroxy-4-methylphenoxy)oxane-2-carboxylic acid > 0 > NP0334451 > 4-Methylcatechol 1-glucuronide $$$$