10793018 CDK 0409211651 40 43 0 0 0 0 0 0 0 0999 V2000 4.2364 -2.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -2.3743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -4.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -4.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -4.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -2.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1306 0.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2377 -1.9618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 1.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8123 3.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3802 4.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -4.0243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5219 -3.6118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9508 -3.6118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5219 -2.7868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9508 -2.7868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8075 -2.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 -1.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0943 -1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 -1.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5232 -1.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 -0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -1.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -0.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9357 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1107 -2.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3929 1.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1372 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3898 2.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1027 2.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6737 2.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0995 3.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3834 3.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5284 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6642 5.1050 0.0000 C 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 17 2 1 1 0 0 0 2 19 1 0 0 0 0 13 3 1 1 0 0 0 14 4 1 6 0 0 0 15 5 1 6 0 0 0 6 18 1 0 0 0 0 7 24 1 0 0 0 0 7 32 1 0 0 0 0 8 23 1 0 0 0 0 9 27 1 0 0 0 0 10 30 2 0 0 0 0 11 36 1 0 0 0 0 11 39 1 0 0 0 0 12 38 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 1 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 M END > CHEBI:168358 > 5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside > 2 > 3-(3,4-dimethoxyphenyl)-5-hydroxy-8-(3-hydroxy-3-methylbutyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one > C28H34O12 > 562.568 > 562.20503 > 0 > O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(CCC(O)(C)C)C=3OC=C(C(=O)C3C(O)=C2)C4=CC(OC)=C(OC)C=C4)CO > InChI=1S/C28H34O12/c1-28(2,35)8-7-14-18(39-27-25(34)24(33)23(32)20(11-29)40-27)10-16(30)21-22(31)15(12-38-26(14)21)13-5-6-17(36-3)19(9-13)37-4/h5-6,9-10,12,20,23-25,27,29-30,32-35H,7-8,11H2,1-4H3/t20-,23-,24+,25-,27-/m1/s1 > AQOVBCDOFOOETK-KAPITKBASA-N $$$$