Mol:FL63ACNS0015
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -1.5667 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 0.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 0.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 0.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 -0.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 0.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 0.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 1.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 1.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 1.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 -0.8994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 2.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 -1.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 -0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2016 -0.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -0.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 0.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 -0.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 -1.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 -1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 -1.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -0.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 -0.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 -1.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4702 -0.2829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 -1.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4702 -2.5035 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 6 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 23 24 1 0 0 0 0 24 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 24 1 0 0 0 0 28 30 1 0 0 0 0 27 31 1 0 0 0 0 26 32 1 0 0 0 0 23 22 2 0 0 0 0 23 12 1 0 0 0 0 20 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 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 34 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 FL63ACNS0015 KNApSAcK_ID C00008875 NAME Epicatechin 3,5-di-O-gallate CAS_RN 37484-74-5 FORMULA C29H22O14 EXACTMASS 594.100955412 AVERAGEMASS 594.47658 SMILES c(c1)(c(c(cc1C(OC(C(c(c5)cc(c(c5)O)O)4)Cc(c3O4)c(cc(O)c3)OC(c(c2)cc(c(c2O)O)O)=O)=O)O)O)O M END