Mrv1652309082214512D 23 23 0 0 1 0 999 V2000 4.3825 -1.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 -2.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -3.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -2.9329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 -4.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -5.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6525 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -3.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9226 -4.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 -3.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -3.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3530 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 -4.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7032 -4.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2433 -4.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9732 -5.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5133 -6.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 -5.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8931 -6.5189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 -5.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 3 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 16 23 1 0 0 0 0 M END > NP0267922 > NP-MRD > C\C=C(\C=O)[C@H](CC=O)CC(=O)OCCC1=CC=C(O)C(O)=C1 > InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2-/t14-/m1/s1 > XLPXUPOZUYGVPD-VJWXVMMXSA-N > C17H20O6 > 320.341 > 320.125988364 > 5 > 43 > 32.66240976458905 > 1 > 2 > 0 > 1 > 2-(3,4-dihydroxyphenyl)ethyl (3R,4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate > 1.5300395683333332 > 0 > 1 > 0 > 12.734198771017844 > 9.284725821962894 > -4.405819355400649 > 100.9 > 85.25210000000001 > 10 > 1 > 2-(3,4-dihydroxyphenyl)ethyl (3R,4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate > 0 > NP0267922 > 2-(3,4-dihydroxyphenyl)ethyl (3r,4e)-4-formyl-3-(2-oxoethyl)hex-4-enoate $$$$