Mol:FL4DFAGS0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -1.2419 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -0.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -1.9963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 -0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -0.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7751 -0.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 -1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0075 0.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -2.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5299 0.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 0.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 0.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 1.1161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2441 1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.6293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 1.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 0.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 0.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1676 2.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 1.6607 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 3 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 4 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 6 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 6 18 1 0 0 0 0 8 19 1 1 0 0 0 15 20 1 0 0 0 0 2 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 5 31 1 0 0 0 0 31 25 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 SBV 1 35 -7.4164 3.9187 S SKP 8 ID FL4DFAGS0001 KNApSAcK_ID C00008689 NAME Callunin CAS_RN 83905-64-0 FORMULA C21H22O12 EXACTMASS 466.111126168 AVERAGEMASS 466.39218 SMILES c(O)(c4)c(c(c(c4O)3)OC(C(C3=O)O)c(c2)ccc(O)c2)OC(C(O)1)OC(CO)C(O)C1O M END
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