Mol:FL4DAAGS0006
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -0.5996 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 0.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -1.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 1.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 1.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 0.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -1.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 1.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -1.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1359 0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 -0.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 -0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 -0.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 0.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 -0.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 -0.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 -0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 0.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 0.6018 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 25 18 1 0 0 0 0 27 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 -8.1772 4.3493 S SKP 8 ID FL4DAAGS0006 KNApSAcK_ID C00008674 NAME Sinensin CAS_RN 28189-90-4 FORMULA C21H22O11 EXACTMASS 450.116211546 AVERAGEMASS 450.39278 SMILES c(c4)c(ccc(O)4)C(C3O)Oc(c1)c(C3=O)c(cc(OC(O2)C(O)C(O)C(O)C2CO)1)O M END
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