Mol:FL63ACGS0012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 56 61 0 0 0 0 0 0 0 0999 V2000 0.0672 1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0672 1.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1032 1.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1032 1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 1.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 1.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 1.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7018 1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7018 2.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 2.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 2.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 2.9727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 -0.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0403 -0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5058 -0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -0.4142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 -0.0394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8324 -0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 -0.4343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 -0.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1995 -0.9339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 0.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 1.9381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 0.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 3.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 0.8270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 1.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7975 0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 0.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4491 0.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 -2.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 -1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 -2.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5627 -2.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -2.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -2.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 -2.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -1.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 -2.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 -3.0325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 -3.4450 0.0000 C 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 9 11 1 6 0 0 0 11 12 2 0 0 0 0 12 13 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 11 1 0 0 0 0 17 14 1 0 0 0 0 18 19 1 1 0 0 0 19 20 1 1 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 18 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 23 27 1 0 0 0 0 3 28 1 0 0 0 0 28 21 1 0 0 0 0 1 29 1 0 0 0 0 8 30 1 1 0 0 0 15 31 1 0 0 0 0 27 32 1 0 0 0 0 32 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 41 1 0 0 0 0 41 42 2 0 0 0 0 42 37 1 0 0 0 0 40 43 1 0 0 0 0 26 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 48 1 0 0 0 0 51 54 1 0 0 0 0 50 55 1 0 0 0 0 55 56 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 55 56 M SBL 1 1 60 M SMT 1 OCH3 M SBV 1 60 -5.8895 7.6204 S SKP 8 ID FL63ACGS0012 KNApSAcK_ID C00008848 NAME Catechin 5-O-(2-feruloyl-6-p-coumaroyl-beta-D-glucopyranoside) CAS_RN 103215-60-7 FORMULA C40H38O16 EXACTMASS 774.2159851680001 AVERAGEMASS 774.7201200000001 SMILES c(O)(c1)c(OC)cc(C=CC(OC(C3Oc(c64)cc(O)cc4OC(C(C6)O)c(c5)cc(O)c(O)c5)C(C(O)C(O3)COC(C=Cc(c2)ccc(O)c2)=O)O)=O)c1 M END