Mrv2104 06072104352D 19 20 0 0 1 0 999 V2000 3.4442 -3.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -3.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4485 -4.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 -4.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7743 -4.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 -4.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2023 -4.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 -4.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9192 -3.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2023 -3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9192 -4.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6304 -4.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6304 -3.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9192 -2.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6304 -1.8583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3472 -3.0929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0457 -1.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4269 -2.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0501 -1.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 2 0 0 0 0 M END > PHUB001995 > phytohub > OC1=CC=C(CC2CCC(=O)O2)C=C1OS(O)(=O)=O > InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16) > YAXFVDUJDAQPTJ-UHFFFAOYSA-N > C11H12O7S > 288.27 > 288.0303739 > 5 > 31 > -1.0006893293199282 > 25.804225388122934 > 1 > 2 > 0 > 1 > {2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid > -0.50 > 1.7900087083333334 > -2.51 > 0 > -1 > 2 > -1 > 10.161273303757019 > -2.1298547235396534 > -4.413491424833225 > 110.13 > 63.29950000000001 > 4 > 1 > 8.95e-01 g/l > {2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid > 0 $$$$