Mol:FL63ACNS0017
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -0.4936 0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 -0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 0.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 -0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 0.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 0.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 -0.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8277 1.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 -0.8707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 2.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 0.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 1.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 2.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 1.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 0.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 -1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -1.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 -1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 -2.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -2.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 -0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 -1.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 -2.6490 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 1 11 1 0 0 0 0 8 12 1 1 0 0 0 9 13 1 6 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 19 16 1 0 0 0 0 3 20 1 0 0 0 0 17 21 1 0 0 0 0 11 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 23 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 20 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 S SKP 8 ID FL63ACNS0017 KNApSAcK_ID C00008877 NAME Catechin 5,7,-di-O-gallate CAS_RN - FORMULA C29H22O14 EXACTMASS 594.100955412 AVERAGEMASS 594.47658 SMILES c(O)(c1)c(O)ccc(C(O2)C(Cc(c(OC(=O)c(c5)cc(c(c(O)5)O)O)4)c2cc(c4)OC(=O)c(c3)cc(c(c3O)O)O)O)1 M END
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