Mol:FL3FACCS0062
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 2.1288 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -0.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6999 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6999 -1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -2.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 -1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -2.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -2.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -0.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 -0.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0426 0.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -3.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 -0.6281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0207 -0.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2482 2.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 1.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4129 0.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 0.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 1.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 2.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 2.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4659 2.2477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 0.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 1.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9772 2.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8022 2.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8102 0.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2262 0.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0426 1.6109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 3.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7449 1.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3289 2.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3369 0.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 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 1 0 0 0 0 6 1 2 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 5 11 2 0 0 0 0 1 12 1 0 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 15 18 1 0 0 0 0 10 19 1 0 0 0 0 8 20 1 0 0 0 0 14 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 27 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 31 28 1 0 0 0 0 7 25 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 32 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 35 40 1 0 0 0 0 33 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 24 1 0 0 0 0 S SKP 8 ID FL3FACCS0062 KNApSAcK_ID C00014104 NAME Orientin 2''-O-gallate CAS_RN 438000-12-5 FORMULA C28H24O15 EXACTMASS 600.111520098 AVERAGEMASS 600.48116 SMILES c(c1)(C(O5)=CC(=O)c(c52)c(cc(O)c(C(O4)C(C(O)C(O)C4CO)OC(=O)c(c3)cc(O)c(O)c3O)2)O)cc(O)c(c1)O M END