CDK 1030232201 20 21 0 0 0 0 0 0 0 0999 V2000 0.5268 -1.7851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8932 -1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -0.0770 0.0000 C 0 0 1 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 0.6919 -0.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 0.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 -0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 -1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2052 0.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7676 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 0.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 1 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 5 8 1 0 0 0 0 16 19 1 0 0 0 0 M END > CHEBI:215288 > Aspereusin C > 2 > (2S,3R)-2-[(4-hydroxy-2-methoxy-6-methylphenyl)methyl]-2-(hydroxymethyl)-3-methylcyclopentan-1-one > C16H22O4 > 278.348 > 278.15181 > 0 > O=C1[C@@]([C@H](C)CC1)(CO)CC2=C(OC)C=C(O)C=C2C > InChI=1S/C16H22O4/c1-10-6-12(18)7-14(20-3)13(10)8-16(9-17)11(2)4-5-15(16)19/h6-7,11,17-18H,4-5,8-9H2,1-3H3/t11-,16-/m1/s1 > IVZGJEFGWCHYLK-BDJLRTHQSA-N $$$$