Mrv2104 05252302182D 19 20 0 0 0 0 999 V2000 4.1801 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 0.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6091 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 -0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 1.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -0.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 5.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1485 4.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4985 4.3527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 0.5678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 3.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3235 4.3527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 16 19 2 0 0 0 0 18 19 1 0 0 0 0 M END > NP0334460 > NP-MRD > OC1=C(OS(O)(=O)=O)C=CC(CC2CCC(=O)O2)=C1 > InChI=1/C11H12O7S/c12-9-6-7(5-8-2-4-11(13)17-8)1-3-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16) > WAXYAOJFDCCESK-UHFFFAOYNA-N > C11H12O7S > 288.27 > 288.0303739 > 5 > 31 > 26.18589759137467 > 1 > 2 > 0 > 1 > {2-hydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid > 1.7900087083333334 > 0 > 2 > -1 > 10.114096051985866 > -2.169978295304373 > -4.4199289891751405 > 110.13000000000001 > 63.29950000000001 > 4 > 1 > {2-hydroxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid > 0 > NP0334460 > 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone 4'-sulfate $$$$