Mol:FL63ACCS0004
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -2.0227 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 -1.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 -0.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 -0.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 -0.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 -0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 0.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 0.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 1.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 0.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4597 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 0.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3014 1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2845 2.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 2.0757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 0.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 1.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 -1.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 1.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 0.9831 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 1 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 5.7675 S SKP 8 ID FL63ACCS0004 KNApSAcK_ID C00006359 NAME 8-C-Glucopyranosylcatechin CAS_RN 105371-26-4 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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