Mol:FL3FADCS0025
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 0.1163 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 0.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0271 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7416 0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7416 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0271 -0.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 -1.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6321 0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 1.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6321 1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 1.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 1.9406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0271 -1.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4321 0.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0081 0.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4619 -1.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8225 -1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1504 -1.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 -1.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9674 -0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6396 -1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9943 -0.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7422 -1.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2780 -1.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6323 -0.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2750 -1.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 0.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -0.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1988 -0.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5225 1.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 1.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7932 0.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 -0.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 -1.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -0.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7422 0.2467 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 5 11 2 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 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 12 1 0 0 0 0 15 18 1 0 0 0 0 10 19 1 0 0 0 0 8 20 1 0 0 0 0 14 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 27 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 31 28 1 0 0 0 0 32 24 1 0 0 0 0 9 25 1 0 0 0 0 21 33 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 18 1 0 0 0 0 S SKP 8 ID FL3FADCS0025 KNApSAcK_ID C00014107 NAME Isoscoparin 4'-O-glucoside CAS_RN - FORMULA C28H32O16 EXACTMASS 624.1690349759999 AVERAGEMASS 624.54408 SMILES OC(C1O)C(c(c(O)2)c(cc(O3)c2C(=O)C=C(c(c5)ccc(c(OC)5)OC(C(O)4)OC(C(C4O)O)CO)3)O)OC(C1O)CO M END
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