Mrv2104 05252302162D 20 20 0 0 0 0 999 V2000 -0.7145 -2.8875 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 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 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 -0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 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 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0625 0.0000 O 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 4.3974 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 M END > NP0334450 > NP-MRD > OC(CCC(O)=O)CC1=CC(O)=CC(OS(O)(=O)=O)=C1 > InChI=1/C11H14O8S/c12-8(1-2-11(14)15)3-7-4-9(13)6-10(5-7)19-20(16,17)18/h4-6,8,12-13H,1-3H2,(H,14,15)(H,16,17,18) > KZIXDBSFYKKBMP-UHFFFAOYNA-N > C11H14O8S > 306.29 > 306.040938585 > 7 > 34 > 28.044009746847976 > 1 > 4 > 0 > 0 > 4-hydroxy-5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid > -1.3806829228798592 > 0 > 1 > -2 > 3.5518316300940915 > -2.006020035132865 > -2.7606690096497655 > 141.35999999999999 > 66.7917 > 7 > 1 > 4-hydroxy-5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid > 0 > NP0334450 > 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid sulfate $$$$