Mrv1652309092215452D 26 28 0 0 1 0 999 V2000 5.4223 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7079 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.0799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5249 1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 2.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 2.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4699 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 6 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 18 25 1 0 0 0 0 17 26 1 0 0 0 0 11 26 1 0 0 0 0 M END > NP0285548 > NP-MRD > OC(=O)\C=C/C1=CC=C(O)C2=C1[C@H]([C@H](O2)C1=CC=C(O)C(O)=C1)C(O)=O > InChI=1S/C18H14O8/c19-10-4-2-9(7-12(10)21)16-15(18(24)25)14-8(3-6-13(22)23)1-5-11(20)17(14)26-16/h1-7,15-16,19-21H,(H,22,23)(H,24,25)/b6-3-/t15-,16-/m1/s1 > GJHXGOBGPWPCCK-MCIOBPLBSA-N > C18H14O8 > 358.302 > 358.068867411 > 8 > 40 > 33.63472170348578 > 1 > 5 > 0 > 1 > (2S,3R)-4-[(1Z)-2-carboxyeth-1-en-1-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid > 2.2704996963333333 > 0 > 3 > -2 > 3.76104790398423 > 3.0715363171095107 > -4.967437603600877 > 144.51999999999998 > 89.14410000000001 > 4 > 1 > (2S,3R)-4-[(1Z)-2-carboxyeth-1-en-1-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid > 0 > NP0285548 > (2s,3r)-4-[(1z)-2-carboxyeth-1-en-1-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid $$$$