Mol:FL63AAGS0004
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -2.7582 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 -0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7223 -0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7223 0.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 -0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6863 -0.4383 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6863 0.1598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2043 0.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 0.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 0.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3762 1.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2762 0.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 -1.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -0.5464 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8908 -1.0110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4066 -0.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 -1.0110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1938 -0.5464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6780 -0.6938 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6745 -0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -0.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 -0.2106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 -1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 -2.5292 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 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 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 6 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 17 14 1 0 0 0 0 1 18 1 0 0 0 0 8 19 1 6 0 0 0 3 20 1 0 0 0 0 21 22 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 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 22 19 1 0 0 0 0 25 29 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 33 M SMT 1 CH2OH M SVB 1 33 2.5618 -0.951 S SKP 8 ID FL63AAGS0004 KNApSAcK_ID C00008833 NAME Epiafzelechin 3-O-beta-D-glucopyranoside CAS_RN 114637-87-5 FORMULA C21H24O10 EXACTMASS 436.136946988 AVERAGEMASS 436.40926 SMILES C([C@@H]1O[C@@H]([C@H]3c(c4)ccc(O)c4)Cc(c2O3)c(cc(O)c2)O)(O)C(O)[C@@H](O)[C@H](O1)CO M END
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