Ketcher 11171617162D 1 1.00000 0.00000 0 37 40 0 1 0 999 V2000 12.0463 -9.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0463 -10.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9144 -11.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7826 -10.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7826 -9.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9144 -9.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6507 -11.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5188 -10.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5188 -9.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6507 -9.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3762 -11.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3762 -12.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2443 -12.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1125 -12.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1125 -11.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2443 -10.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6507 -12.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9795 -12.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9794 -13.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1782 -9.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3222 -9.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4720 -9.2522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6039 -9.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6039 -10.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4541 -11.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3222 -10.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7222 -9.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4542 -12.2558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7254 -11.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2082 -11.2570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7223 -8.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5707 -7.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4245 -8.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5707 -6.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2757 -7.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1281 -8.2561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2759 -6.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 5 10 1 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 11 16 1 0 0 0 7 17 2 0 0 0 14 18 1 0 0 0 18 19 1 0 0 0 1 20 1 0 0 0 21 20 1 1 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 21 26 1 0 0 0 23 27 1 1 0 0 25 28 1 1 0 0 24 29 1 6 0 0 26 30 1 6 0 0 27 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 37 2 0 0 0 M END > CHEBI:80389 > formononetin 7-O-glucoside-6''-O-malonate > A glycosyloxyisoflavone that is formononetin attached to a 6-O-(carboxyacetyl)-β-D-glucopyranosyl residue at position 7 via a glycosidic linkage. > 3 > 7-hydroxy-4'-methoxyisoflavone 7-O-beta-(6'-O-malonylglucoside); 3-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside > C25H24O12 > 516.452 > 516.12678 > 0 > C1(=CC=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(CC(O)=O)=O > InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/t18-,22-,23+,24-,25-/m1/s1 > RDTAGQKYPGLCBK-GOZZSVHWSA-N > 7156324 > C16222 > C00010083 > LMPK12050020 > 12232319 $$$$