Mrv1652304292201202D 18 18 0 0 1 0 999 V2000 7.8888 4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1263 4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2388 1.9520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4138 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4763 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1263 5.5243 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 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 2 18 1 0 0 0 0 M END > NP0078224 > NP-MRD > CC(=O)O[C@@H](CCC1=CC=C(O)C=C1)CC(O)=O > InChI=1S/C13H16O5/c1-9(14)18-12(8-13(16)17)7-4-10-2-5-11(15)6-3-10/h2-3,5-6,12,15H,4,7-8H2,1H3,(H,16,17)/t12-/m0/s1 > XCHKWGBIYWPJOT-LBPRGKRZSA-N > C13H16O5 > 252.266 > 252.099773615 > 4 > 34 > 25.842379472582564 > 1 > 2 > 0 > 1 > (3S)-3-(acetyloxy)-5-(4-hydroxyphenyl)pentanoic acid > 2.07 > 1.851449122 > -2.97 > 0 > 1 > -1 > 9.505577380649633 > 4.068714127858744 > -5.958289394268783 > 83.83000000000001 > 63.816500000000005 > 7 > 1 > 2.69e-01 g/l > (3S)-3-(acetyloxy)-5-(4-hydroxyphenyl)pentanoic acid > 0 > NP0078224 > 3-O-Acetylniduloic acid $$$$