Mol:FL63ACGS0016
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -0.3791 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 -0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 -1.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 -0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 -1.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 -0.7541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6929 -0.1560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1749 0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7332 -0.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7332 1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 1.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 -1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 -1.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7332 1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0953 -0.0559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7241 -0.5458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1896 -0.3380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6739 -0.3324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0486 0.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5162 -0.2043 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7554 -0.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 -0.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 -0.8521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6768 1.0141 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 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 3 18 1 0 0 0 0 1 19 1 0 0 0 0 8 20 1 1 0 0 0 15 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 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 19 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 CH2OH M SVB 1 34 -2.7224 0.7156 S SKP 8 ID FL63ACGS0016 KNApSAcK_ID C00008852 NAME Catechin 7-O-beta-D-glucopyranoside CAS_RN 65597-47-9 FORMULA C21H24O11 EXACTMASS 452.13186161 AVERAGEMASS 452.40866 SMILES c(c4)(cc(c(O)c4)O)[C@@H](O3)[C@@H](O)Cc(c13)c(cc(O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2CO)c1)O M END