Mol:FL1CQUCCN001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 42 45 0 0 0 0 0 0 0 0999 V2000 -1.3910 -0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 -1.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -1.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -1.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -0.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -2.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 2.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 1.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 0.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 0.8559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4835 2.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 2.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 2.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 1.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 0.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 -0.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -2.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 -1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 -1.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 -1.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -2.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 -2.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8531 -1.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 -1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4615 -1.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 -0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 -0.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9535 -0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 -0.2679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2881 -0.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0157 -1.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1909 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4091 -1.9398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9479 -1.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7334 -0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4615 -0.3223 0.0000 O 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 2 0 0 0 0 8 9 1 1 0 0 0 9 10 1 1 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 8 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 6 1 0 0 0 0 6 19 1 0 0 0 0 5 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 25 1 0 0 0 0 28 31 1 0 0 0 0 1 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 34 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 0 0 0 0 S SKP 8 ID FL1CQUCCN001 KNApSAcK_ID C00014590 NAME Tinctormine CAS_RN 149475-43-4 FORMULA C27H31NO14 EXACTMASS 593.174454705 AVERAGEMASS 593.5333800000001 SMILES C(C1O)(C(C(O)=3)(C(=CC(C3C(=O)C=Cc(c4)ccc(O)c4)=O)C(=C(N2)C(C(O)C2CO)O)O)O)OC(C(C1O)O)CO M END
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