CDK 1030232200 31 33 0 0 0 0 0 0 0 0999 V2000 3.1749 3.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 3.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 3.9863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1476 4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 3.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6321 2.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2196 2.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1503 4.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9472 4.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7908 1.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 3.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 4.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 -1.2375 0.0000 C 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 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 19 15 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 1 0 0 0 19 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 9 12 1 0 0 0 0 11 15 1 0 0 0 0 17 21 1 0 0 0 0 M END > CHEBI:205833 > Canescenin A > 2 > [3-hydroxy-1-(4-hydroxy-6-methoxy-2-methyl-10-oxo-12H-benzo[b][1,5]benzodioxocin-7-yl)-3-methylbutyl] acetate > C23H26O8 > 430.453 > 430.16277 > 0 > O=C1OCC2=C(C(O)=CC(=C2)C)OC3=C1C=CC(=C3OC)[C@@H](OC(=O)C)CC(O)(C)C > InChI=1S/C23H26O8/c1-12-8-14-11-29-22(26)16-7-6-15(18(30-13(2)24)10-23(3,4)27)20(28-5)21(16)31-19(14)17(25)9-12/h6-9,18,25,27H,10-11H2,1-5H3/t18-/m0/s1 > ROOKOBLAFUOGRQ-SFHVURJKSA-N $$$$