Mol:FL5FAAGM0002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -0.5618 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5618 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2195 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2195 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 0.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2195 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 1.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4602 0.3247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0333 -0.2389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4185 0.0002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8253 0.0066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2564 0.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8844 0.2123 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0092 0.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 -0.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 -0.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1196 0.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 1.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 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 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 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 1 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 1 0 0 0 0 15 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 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 18 1 0 0 0 0 6 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 CH2OH M SVB 1 35 -3.1196 0.9381 S SKP 8 ID FL5FAAGM0002 KNApSAcK_ID C00005802 NAME 8-C-Methylkaempferol 7-glucoside CAS_RN 137052-33-6 FORMULA C22H22O11 EXACTMASS 462.116211546 AVERAGEMASS 462.40348000000006 SMILES c(c4)(ccc(c4)C(=C(O)3)Oc(c2C3=O)c(c(cc(O)2)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O)C)O M END
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