CDK 1028232204 32 33 0 0 0 0 0 0 0 0999 V2000 0.0000 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 3.3000 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 1.4290 3.7125 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 2.1434 2.4750 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 2.1434 3.3000 0.0000 O 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 0.0000 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 2.1434 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 3.7125 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 2.8579 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 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 2.1434 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.9500 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 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 14 9 1 0 0 0 0 10 15 1 0 0 0 0 14 16 1 1 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 23 30 2 0 0 0 0 25 31 1 0 0 0 0 30 32 1 0 0 0 0 11 13 1 0 0 0 0 24 30 1 0 0 0 0 M END > CHEBI:201358 > Secopenicillide A > 2 > methyl 3-[(1S)-1-acetyloxy-3-methylbutyl]-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxybenzoate > C24H30O8 > 446.496 > 446.19407 > 0 > O=C(OC)C1=C(OC)C(=CC=C1OC2=C(O)C=C(C)C=C2CO)[C@@H](OC(=O)C)CC(C)C > InChI=1S/C24H30O8/c1-13(2)9-20(31-15(4)26)17-7-8-19(21(23(17)29-5)24(28)30-6)32-22-16(12-25)10-14(3)11-18(22)27/h7-8,10-11,13,20,25,27H,9,12H2,1-6H3/t20-/m0/s1 > NJXVRZXVQCMDTL-FQEVSTJZSA-N $$$$