Mol:FL6DBBNM0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 25 27 0 0 0 0 0 0 0 0999 V2000 -2.3202 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 0.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 -0.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 1.1146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 1.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 -0.9891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 -1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 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 7 17 1 1 0 0 0 18 1 1 0 0 0 0 8 19 1 1 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 22 23 M SBL 1 1 24 M SMT 1 OCH3 M SBV 1 24 -8.4318 4.2735 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 24 25 M SBL 2 1 26 M SMT 2 OCH3 M SBV 2 26 -9.4068 3.7694 S SKP 8 ID FL6DBBNM0001 KNApSAcK_ID C00009024 NAME 3,4,7-Trihydroxy-5,4'-dimethoxy-6,8-dimethylflavan CAS_RN 74761-25-4 FORMULA C19H22O6 EXACTMASS 346.141638436 AVERAGEMASS 346.37438 SMILES c(C(O2)C(C(c(c3OC)c2c(c(c3C)O)C)O)O)(c1)ccc(OC)c1 M END