Mrv2104 05252302192D 19 20 0 0 0 0 999 V2000 -0.0470 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6119 -3.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.4750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 7 1 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 8 2 0 0 0 0 6 10 1 0 0 0 0 8 12 1 0 0 0 0 9 17 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 > NP0334461 > NP-MRD > OC1=CC(OS(O)(=O)=O)=CC(CC2CCC(=O)O2)=C1 > InChI=1/C11H12O7S/c12-8-3-7(4-9-1-2-11(13)17-9)5-10(6-8)18-19(14,15)16/h3,5-6,9,12H,1-2,4H2,(H,14,15,16) > CVGUPVHDNVLHLW-UHFFFAOYNA-N > C11H12O7S > 288.27 > 288.0303739 > 5 > 31 > 26.253914412785747 > 1 > 2 > 0 > 1 > {3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid > 1.1400087083333332 > 0 > 2 > -1 > 8.925682156706696 > -2.1403137930433016 > -6.035839647186492 > 110.13000000000001 > 63.29950000000001 > 4 > 1 > {3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid > 0 > NP0334461 > 5-(3',5'-Dihydroxyphenyl)-γ-valerolactone sulfate $$$$