Mrv1652310071921202D 32 33 0 0 1 0 999 V2000 2.1434 4.5375 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 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 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 2.8579 2.4750 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 2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 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 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 2 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 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5724 2.0625 0.0000 O 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 2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 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 1.4289 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 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 2 1 2 0 0 0 0 6 1 1 0 0 0 0 6 3 2 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 7 5 2 0 0 0 0 8 4 2 0 0 0 0 8 5 1 0 0 0 0 9 2 1 0 0 0 0 11 10 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 13 14 1 6 0 0 0 15 12 1 0 0 0 0 16 7 1 0 0 0 0 17 9 2 0 0 0 0 18 9 1 0 0 0 0 10 19 1 1 0 0 0 20 11 1 0 0 0 0 21 12 1 0 0 0 0 22 14 2 0 0 0 0 23 14 1 0 0 0 0 24 8 1 0 0 0 0 15 24 1 1 0 0 0 25 13 1 0 0 0 0 25 15 1 0 0 0 0 26 1 1 0 0 0 0 27 2 1 0 0 0 0 10 28 1 6 0 0 0 29 11 1 0 0 0 0 30 12 1 0 0 0 0 13 31 1 6 0 0 0 15 32 1 6 0 0 0 M END > NP0334436 > NP-MRD > [H]\C(=C(\[H])C1=CC(O)=CC(O[C@@]2([H])O[C@@]([H])(C(O)=O)C([H])(O)[C@@]([H])(O)C2([H])O)=C1)C(O)=O > InChI=1S/C15H16O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b2-1+/t10-,11?,12?,13-,15+/m1/s1 > YIAFSKCUHLQEAH-MEPLRXLMSA-N > C15H16O10 > 356.283 > 356.074346715 > 10 > 41 > 32.786490228701325 > 1 > 6 > 0 > 0 > (2R,4R,6R)-6-{3-[(1E)-2-carboxyeth-1-en-1-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0.56 > -0.41883793866666624 > -1.78 > 0 > 2 > -2 > 3.5982429507885323 > 2.9481506395311894 > -3.686826771564462 > 173.98 > 79.0335 > 5 > 0 > 5.97e+00 g/l > (2R,4R,6R)-6-{3-[(1E)-2-carboxyeth-1-en-1-yl]-5-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 > NP0334436 > 3,5-Dihydroxycinnamic acid glucuronide $$$$