Marvin 11271216302D 34 36 0 0 0 0 999 V2000 -2.3819 -9.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 -10.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6727 -11.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 -10.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 -9.8223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6727 -9.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 -9.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 -9.4126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2380 -8.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9528 -8.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 -7.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 -8.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0138 -10.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 -9.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -11.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 -8.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4225 -10.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1317 -9.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8483 -10.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1384 -8.9887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5645 -9.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -10.4074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 -10.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9844 -9.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6984 -10.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7022 -11.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9874 -11.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2751 -11.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4234 -11.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 -9.8221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3003 -9.8256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8946 -9.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 -9.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 -9.2422 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 31 34 1 1 0 0 0 M END > CHEBI:65522 > brevipolide A > A pyranone that is a carboxylic ester of trans-4-coumaric acid. It is isolated from the whole plant of Hyptis brevipes and has been found to exhibit cytotoxicity against HT-29 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 (2E)-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@]1([H])C(=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-ZEEHAMELSA-N > 21155677 > 19422206 $$$$