Mrv1652310071921302D 19 19 0 0 0 0 999 V2000 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 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 0.0000 -3.3000 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 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 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 3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -4.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -2.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 8 3 1 0 0 0 0 8 5 2 0 0 0 0 8 6 1 0 0 0 0 9 5 1 0 0 0 0 9 7 2 0 0 0 0 10 6 2 0 0 0 0 10 7 1 0 0 0 0 11 4 1 0 0 0 0 12 9 1 0 0 0 0 13 11 2 0 0 0 0 14 11 1 0 0 0 0 18 10 1 0 0 0 0 19 15 1 0 0 0 0 19 16 2 0 0 0 0 19 17 2 0 0 0 0 19 18 1 0 0 0 0 M END > NP0334439 > NP-MRD > OC(=O)CCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1 > InChI=1S/C11H14O7S/c12-9-5-8(3-1-2-4-11(13)14)6-10(7-9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17) > GXGQOCNOANVHKV-UHFFFAOYSA-N > C11H14O7S > 290.29 > 290.046023965 > 6 > 33 > 27.36608248582627 > 1 > 3 > 0 > 1 > 5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid > -0.14 > 1.8622561106666666 > -2.76 > 0 > 1 > -2 > 3.651508975368418 > -1.9385633106814781 > -6.029638239373559 > 121.13000000000001 > 65.1222 > 7 > 1 > 5.00e-01 g/l > 5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid > 0 > NP0334439 > 3,5-Dihydroxyphenylvaleric acid sulfate $$$$