Mol:FL1A3CGS0004
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 38 41 0 0 0 0 0 0 0 0999 V2000 0.5640 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 -0.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4866 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 -0.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 -0.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8122 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -1.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -1.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 -0.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 -1.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0128 0.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1532 -0.1464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7821 -0.6364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2476 -0.4285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7318 -0.4229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1066 -0.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5742 -0.2949 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7442 -0.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 -1.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -0.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2336 0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 0.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2930 0.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 1.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2809 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 1.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3079 -0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5302 0.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6321 -0.5082 0.0000 C 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 4 10 1 0 0 0 0 8 11 2 0 0 0 0 11 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 7 19 2 0 0 0 0 16 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 26 30 1 0 0 0 0 24 10 1 0 0 0 0 3 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 27 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 S SKP 8 ID FL1A3CGS0004 KNApSAcK_ID C00008053 NAME 6,7,3',4'-Tetrahydroxyaurone 6-(4'',6''-diacetylglucoside) CAS_RN - FORMULA C25H24O13 EXACTMASS 532.121690854 AVERAGEMASS 532.45026 SMILES CC(=O)O[C@H]([C@@H]4O)C(COC(C)=O)O[C@H]([C@H]4O)Oc(c(O)1)ccc(c(=O)2)c(oc2=Cc(c3)cc(c(O)c3)O)1 M END
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