25245094 -OEChem-04252405122D 50 53 0 1 0 0 0 0 0999 V2000 4.5981 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -4.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.1796 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8660 -0.6796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0861 1.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 1.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4938 2.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5540 2.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5617 4.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.6796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4641 -3.1796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -3.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4641 -2.1796 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7320 -2.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8660 -1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2302 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2182 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3541 1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4421 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3579 2.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0900 2.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2259 2.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 2.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8220 2.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9618 3.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6899 2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8297 4.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6938 3.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -3.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.7996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 -4.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.2996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7695 -0.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8908 -0.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2282 3.5063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 1.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8196 1.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4260 4.1916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8321 4.9962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0922 2.6775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5641 4.9896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 13 3 1 1 0 0 0 3 39 1 0 0 0 0 14 4 1 6 0 0 0 4 40 1 0 0 0 0 15 5 1 6 0 0 0 5 41 1 0 0 0 0 6 18 1 0 0 0 0 7 18 2 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 24 1 0 0 0 0 9 45 1 0 0 0 0 10 25 2 0 0 0 0 11 31 1 0 0 0 0 11 49 1 0 0 0 0 12 33 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 1 0 0 0 17 38 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 44 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 46 1 0 0 0 0 30 32 2 0 0 0 0 30 47 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 48 1 0 0 0 0 M CHG 1 6 -1 M END > 25245094 > 1 > 780 > 12 > 6 > 3 > AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMwDoAABgCIAqDSCAICCAAkIAAIiAFGiMgdNzaGNR6ieWGl4BUPuQfK7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA== > (2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate > (2S,3S,4S,5R)-6-[[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-1-benzopyran-7-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylate > (2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate > (2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate > (2S,3S,4S,5R)-6-[2-[3,4-bis(oxidanyl)phenyl]-5-oxidanyl-4-oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylate > (2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-keto-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate > InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/p-1/t16-,17-,18+,19-,21?/m0/s1 > VSUOKLTVXQRUSG-DAZJWRSOSA-M > 1.4 > 461.07200097 > C21H17O12- > 461.4 > C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)[O-])O)O)O)O)O)O > C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)O > 206 > 461.07200097 > -1 > 33 > 4 > 1 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 17 18 5 19 20 8 19 21 8 16 2 3 20 22 8 21 24 8 22 23 8 23 24 8 23 25 8 25 27 8 26 27 8 28 29 8 28 30 8 29 31 8 13 3 5 30 32 8 31 33 8 32 33 8 14 4 6 15 5 6 8 22 8 8 26 8 $$$$