Mol:FL3FADDS0003
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 1.5274 -0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 -0.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0985 -0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0985 -1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 -2.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5274 -1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 -0.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 -0.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 -1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 -2.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 -0.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 -2.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 -2.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 -0.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7381 -0.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7381 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3092 0.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3533 0.8165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -0.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0481 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7659 2.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3727 1.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 1.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 0.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 1.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 1.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 2.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3434 2.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3727 2.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 1.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5649 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1523 -0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 -0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5605 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -0.2712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7714 -0.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 0.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 0.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0481 -0.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 -0.7093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5254 -1.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 5 13 2 0 0 0 0 1 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 17 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 7 26 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 1 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 34 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 37 11 1 0 0 0 0 S SKP 8 ID FL3FADDS0003 KNApSAcK_ID C00014069 NAME Chrysoeriol 7-O-8-C-bisglucoside;Knautoside;Episcoparin 7-O-glucoside CAS_RN 41758-48-9 FORMULA C28H32O16 EXACTMASS 624.1690349759999 AVERAGEMASS 624.54408 SMILES C(C1O)(O)C(c(c24)c(OC(C(O)5)OC(CO)C(O)C5O)cc(c2C(=O)C=C(O4)c(c3)ccc(O)c3OC)O)OC(CO)C1O M END
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