Mol:085b FLIG
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 39 43 0 0 0 0 0 0 0 0999 V2000 -2.5953 0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 -0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 -1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 -0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 0.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 -1.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 -0.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 0.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 -1.8416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 -1.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4524 -1.8416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 0.2230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3097 0.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3097 -1.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 -1.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 -2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -1.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1971 -2.3074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9136 -1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9136 -1.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 -0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 -1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 -2.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -3.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8812 1.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 1.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 2.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 3.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8812 3.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3097 -1.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0242 -2.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0242 -3.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7386 -1.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6281 -0.6298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 0.2004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 3 11 1 0 12 8 1 0 7 13 2 0 12 14 2 0 1 2 1 0 14 15 1 0 9 15 1 0 1 16 1 0 17 2 1 0 12 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 14 1 0 22 20 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 21 1 0 23 26 1 0 23 27 1 0 19 28 1 0 6 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 17 34 1 0 34 35 2 0 35 36 1 0 35 37 1 0 24 38 1 1 25 39 1 6 S SKP 5 ID 085b FLIG FORMULA C30H32O9 EXACTMASS 536.204632622 AVERAGEMASS 536.5696800000001 SMILES C(C(O)1)(O)C(Oc(c(O)2)c1c(o3)c(c(C4=O)c(Oc(c(CC=C(C)C)5)c(c(O)c(CC=C(C)C)c5O)4)3)c2)(C)C M END