Mrv1652306192119013D 36 38 0 0 0 0 999 V2000 2.3184 4.4743 -4.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 4.2025 -3.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 5.1569 -2.8077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 2.8417 -2.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 1.7526 -3.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 0.4448 -3.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 0.2655 -2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 1.3221 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 2.6226 -1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 0.9225 -0.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1589 -0.5042 -0.2816 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8954 -0.9269 -1.4639 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -0.8702 0.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 -0.5610 2.1153 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1850 -0.9547 3.2598 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4267 -0.2596 3.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0922 -1.3057 2.2158 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8034 -0.9352 3.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -0.9995 0.9907 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1408 -1.8130 1.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 -1.2884 -0.2936 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0390 -0.9732 -1.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3069 5.9899 -3.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 1.9291 -4.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 -0.3960 -3.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 3.4377 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 0.5249 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 -0.7057 4.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 -2.0261 3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -0.3756 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 -2.3882 2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 -1.3103 3.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 0.0383 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -1.6915 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 -2.3651 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4852 -1.0340 -2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 2 0 0 0 0 17 14 1 0 0 0 0 6 5 1 0 0 0 0 14 13 1 0 0 0 0 5 4 2 0 0 0 0 11 13 1 1 0 0 0 4 9 1 0 0 0 0 9 8 2 0 0 0 0 7 8 1 0 0 0 0 11 21 1 0 0 0 0 21 19 1 0 0 0 0 19 17 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 15 16 1 0 0 0 0 14 15 1 0 0 0 0 4 2 1 0 0 0 0 2 3 1 0 0 0 0 2 1 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 11 10 1 0 0 0 0 18 32 1 0 0 0 0 17 31 1 1 0 0 0 20 34 1 0 0 0 0 19 33 1 6 0 0 0 14 27 1 6 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 22 36 1 0 0 0 0 21 35 1 1 0 0 0 6 25 1 0 0 0 0 5 24 1 0 0 0 0 9 26 1 0 0 0 0 16 30 1 0 0 0 0 3 23 1 0 0 0 0 M END > NP0024710 > NP-MRD > [H]OC(=O)C1=C([H])C([H])=C2O[C@]3(OC2=C1[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H] > InChI=1S/C13H14O9/c14-4-8-9(15)10(16)11(17)13(22-8)20-6-2-1-5(12(18)19)3-7(6)21-13/h1-3,8-11,14-17H,4H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1 > BZFNEZJWVCDAQG-BZNQNGANSA-N > C13H14O9 > 314.246 > 314.063782031 > 9 > 36 > 29.04546915112326 > 1 > 5 > 0 > 0 > (2R,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[1,3-benzodioxole-2,2'-oxane]-5-carboxylic acid > -1.07 > -0.9616553523333334 > -0.81 > 0 > 3 > -1 > 11.388139724223434 > 4.047537699614999 > -2.983279744893302 > 145.91000000000003 > 67.9912 > 2 > 1 > 4.85e+01 g/l > (2R,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[1,3-benzodioxole-2,2'-oxane]-5-carboxylic acid > 0 > NP0024710 > cyathenosin A $$$$