Mrv2104 03222310162D 37 40 0 0 1 0 999 V2000 3.7405 1.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7549 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0188 1.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 -0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 -2.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 -1.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 -1.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 -0.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 0.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1901 -0.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 0.2121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4881 -2.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 0.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4476 1.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 2.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 0.8697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9723 1.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 2.2989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2101 2.2988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6226 1.5843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2101 0.8697 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6226 3.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4476 1.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 0.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 3.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 3.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 3.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 2.7121 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 3.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 1.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 1 20 1 0 0 0 0 21 6 1 0 0 0 0 22 19 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 22 23 1 0 0 0 0 24 31 1 1 0 0 0 25 28 1 6 0 0 0 26 29 1 1 0 0 0 27 30 1 6 0 0 0 31 33 2 0 0 0 0 31 32 1 0 0 0 0 21 34 1 0 0 0 0 34 37 2 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 M END > PHUB002835 > phytohub > CC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O1 > InChI=1S/C22H22O14S/c1-8-2-3-9(4-13(8)36-37(30,31)32)14-7-12(24)16-11(23)5-10(6-15(16)34-14)33-22-19(27)17(25)18(26)20(35-22)21(28)29/h2-6,14,17-20,22-23,25-27H,7H2,1H3,(H,28,29)(H,30,31,32)/t14?,17-,18-,19+,20-,22+/m0/s1 > UVTDRELAGRFYDQ-PLEVBHNASA-N > C22H22O14S > 542.46 > 542.073026562 > 13 > 59 > -2.022400443486349 > 49.956467707879185 > 0 > 6 > 0 > 0 > (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-hydroxy-2-[4-methyl-3-(sulfooxy)phenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)oxane-2-carboxylic acid > -1.1129075468460694 > 1 > -2 > 4 > -2 > 2.7317180441088347 > -2.2997494044586895 > -3.6868267780633714 > 226.57999999999998 > 118.33459999999998 > 6 > 0 > (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({5-hydroxy-2-[4-methyl-3-(sulfooxy)phenyl]-4-oxo-2,3-dihydro-1-benzopyran-7-yl}oxy)oxane-2-carboxylic acid > 0 $$$$