Mol:FL63ACCS0002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -2.0227 -0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 -1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 -1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 -0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -0.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 -1.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 -1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 -0.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 -0.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 -0.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -2.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 -0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 0.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 0.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 0.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 0.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 1.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4597 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 0.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3014 1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 2.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 2.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 0.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 1.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 -1.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 1.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 0.9130 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 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 1 11 1 0 0 0 0 3 12 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 13 1 6 0 0 0 16 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 6 23 1 0 0 0 0 17 29 1 0 0 0 0 8 30 1 6 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 CH2OH M SBV 1 34 -7.1641 5.6974 S SKP 8 ID FL63ACCS0002 KNApSAcK_ID C00006357 NAME 8-C-Glucopyranosylepicatechin CAS_RN 103215-48-1 FORMULA C21H24O11 EXACTMASS 452.13186161 AVERAGEMASS 452.40866 SMILES C(C(O)1)(c(c2O)c(O3)c(CC(O)C(c(c4)cc(c(O)c4)O)3)c(O)c2)OC(CO)C(O)C1O M END
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