Mrv1652310081917392D 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 2.1434 3.7125 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 -1.4289 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 1 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 0.0000 3.3000 0.0000 C 0 0 2 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 -2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 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 0.8250 0.0000 O 0 0 0 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 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 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 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 3 1 0 0 0 0 7 4 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 1 0 0 0 13 10 1 0 0 0 0 14 6 1 0 0 0 0 8 15 1 6 0 0 0 9 16 1 1 0 0 0 10 17 1 1 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 6 0 0 0 21 11 1 0 0 0 0 21 13 1 0 0 0 0 8 22 1 1 0 0 0 9 23 1 6 0 0 0 10 24 1 6 0 0 0 11 25 1 1 0 0 0 13 26 1 1 0 0 0 M END > NP0334452 > NP-MRD > [H][C@@]1(OC2=C(O)C=CC(C)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O > InChI=1S/C13H16O8/c1-5-2-3-6(14)7(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+/m0/s1 > UQDOAPRFPPMAOO-XPORZQOISA-N > C13H16O8 > 300.263 > 300.084517475 > 8 > 37 > 28.127247692019104 > 1 > 5 > 0 > 1 > (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-5-methylphenoxy)oxane-2-carboxylic acid > -0.41 > -0.06825699333333302 > -1.16 > 0 > 2 > -1 > 10.179093255705954 > 3.263069960798251 > -3.6868279761486953 > 136.68 > 67.07280000000002 > 3 > 1 > 2.08e+01 g/l > (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-5-methylphenoxy)oxane-2-carboxylic acid > 0 > NP0334452 > 4-Methylcatechol 2-glucuronide $$$$