Mrv2104 06072104352D 20 21 0 0 1 0 999 V2000 2.7849 -5.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 -5.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0923 -4.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -4.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3998 -3.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 -3.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 -3.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7596 -3.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 -3.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6007 -2.8842 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 -3.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2619 -2.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3554 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 -3.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7073 -3.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -3.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7889 -2.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1232 -2.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1232 -1.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4517 -2.5335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > PHUB001996 > phytohub > COC1=CC(CC2CCC(=O)O2)=CC=C1OS(O)(=O)=O > InChI=1S/C12H14O7S/c1-17-11-7-8(6-9-3-5-12(13)18-9)2-4-10(11)19-20(14,15)16/h2,4,7,9H,3,5-6H2,1H3,(H,14,15,16) > FYRRHCSCZYSADR-UHFFFAOYSA-N > C12H14O7S > 302.3 > 302.046023965 > 5 > 34 > -0.9999999991651175 > 27.938765524235084 > 1 > 1 > 0 > 1 > {2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid > -0.44 > 1.2859027643333332 > -3.15 > 0 > -1 > 2 > -1 > -2.0779261468112624 > -4.915055610837539 > 99.13000000000001 > 67.7818 > 5 > 1 > 2.14e-01 g/l > {2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid > 0 $$$$