CDK 1030232201 17 17 0 0 0 0 0 0 0 0999 V2000 4.2869 -0.4125 0.0000 O 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 3.5724 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 2.0625 0.0000 C 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 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 3.7126 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 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 10 12 1 0 0 0 0 M END > CHEBI:214640 > Scalbucillin D > 2 > (E)-1-(2-hydroxy-4-methoxy-5-methylphenyl)hex-4-en-1-one > C14H18O3 > 234.295 > 234.12559 > 0 > O=C(C1=C(O)C=C(OC)C(=C1)C)CC/C=C/C > InChI=1S/C14H18O3/c1-4-5-6-7-12(15)11-8-10(2)14(17-3)9-13(11)16/h4-5,8-9,16H,6-7H2,1-3H3/b5-4+ > ZIGZPFKMYVVARN-SNAWJCMRSA-N $$$$