Ketcher 06041513252D 1 1.00000 0.00000 0 33 36 0 1 0 999 V2000 20.2073 -13.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0685 -12.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4864 -13.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4823 -14.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3511 -12.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6260 -12.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6260 -14.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3385 -14.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7656 -13.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6303 -15.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7656 -14.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2031 -14.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9052 -12.8431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6243 -16.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7639 -15.9065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6243 -17.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8994 -16.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7639 -17.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4847 -17.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8994 -17.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0390 -15.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7639 -18.8909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0390 -17.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1786 -16.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0719 -11.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9281 -13.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9364 -11.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8425 -12.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7968 -11.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9405 -10.3699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6572 -11.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8051 -9.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5176 -11.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 10 1 0 0 0 7 11 2 0 0 0 8 12 1 0 0 0 9 13 1 0 0 0 14 10 1 1 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 16 19 1 6 0 0 17 20 1 0 0 0 17 21 1 1 0 0 18 22 1 1 0 0 20 23 1 6 0 0 21 24 1 0 0 0 1 12 1 0 0 0 9 11 1 0 0 0 18 20 1 0 0 0 1 2 1 6 0 0 3 4 2 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 5 1 1 0 0 0 6 9 2 0 0 0 2 25 1 0 0 0 2 26 2 0 0 0 25 27 2 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 31 33 1 0 0 0 28 29 2 0 0 0 M END > CHEBI:4536 > diffutin > A flavan glycoside that is (2S)-flavan substituted by a hydroxy group at position 7, methoxy groups at positions 3' and 4' and a β-D-glucopyranosyloxy group at position 5 respectively. > 3 > (2S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-5-yl beta-D-glucopyranoside > C23H28O10 > 464.46240 > 464.16825 > 0 > COc1ccc(cc1OC)[C@@H]1CCc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2O1 > InChI=1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19+,20+,21-,22+,23+/m0/s1 > ZNWIOJJMPZWSQO-YRDUZITASA-N > 89289-91-8 > 6549261 > C09636 > C00008768 > LMPK12020267 > Diffutin $$$$