Marvin 11271215442D 33 35 0 0 0 0 999 V2000 -3.9359 -0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9359 -1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2271 -2.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5101 -1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5101 -0.8005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2271 -0.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6526 -0.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 -0.3910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7932 0.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 0.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5062 1.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 0.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4574 -1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 -0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 -2.0432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 0.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 -1.2007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 -1.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 0.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0062 -0.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6672 -1.3853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0052 1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 0.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 2.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0781 -0.8002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2557 -0.8037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6611 -0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 0.0207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 16 1 0 0 0 0 5 8 1 0 0 0 0 14 17 1 0 0 0 0 8 30 1 0 0 0 0 17 18 1 0 0 0 0 1 6 1 0 0 0 0 18 19 1 0 0 0 0 8 9 1 1 0 0 0 18 20 2 0 0 0 0 2 3 2 0 0 0 0 19 21 2 0 0 0 0 9 10 1 0 0 0 0 30 22 1 6 0 0 0 3 4 1 0 0 0 0 21 23 1 0 0 0 0 10 11 2 0 0 0 0 23 24 2 0 0 0 0 4 5 1 0 0 0 0 24 25 1 0 0 0 0 10 12 1 0 0 0 0 25 26 2 0 0 0 0 5 6 1 0 0 0 0 26 27 1 0 0 0 0 31 13 1 6 0 0 0 27 28 2 0 0 0 0 28 23 1 0 0 0 0 26 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 30 32 1 0 0 0 0 13 14 1 0 0 0 0 1 7 2 0 0 0 0 13 15 2 0 0 0 0 1 2 1 0 0 0 0 5 33 1 6 0 0 0 M END > CHEBI:65523 > brevipolide B > A pyranone that is a carboxylic ester of cis-4-coumaric acid. It is isolated from the whole plant of Hyptis brevipes and has been found to exhibit cytotoxicity against HT-29 and MCF-7 cancer cells. > 3 > 1-[(1S,2S)-2-{(S)-(acetyloxy)[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]methyl}cyclopropyl]-1-oxopropan-2-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate > C23H24O8 > 428.43190 > 428.14712 > 0 > [H][C@@]1(CC=CC(=O)O1)[C@@H](OC(C)=O)[C@@]1([H])C[C@@H]1C(=O)C(C)OC(=O)\C=C/c1ccc(O)cc1 > InChI=1S/C23H24O8/c1-13(29-21(27)11-8-15-6-9-16(25)10-7-15)22(28)17-12-18(17)23(30-14(2)24)19-4-3-5-20(26)31-19/h3,5-11,13,17-19,23,25H,4,12H2,1-2H3/b11-8-/t13?,17-,18-,19+,23-/m0/s1 > HEYOPWSFHOXZQH-SOBDBXMASA-N > 21155676 > 19422206 $$$$