Mol:FL7AACGO0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -3.5727 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 -0.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 -1.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 -0.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 0.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 -1.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 -0.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 0.1191 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.7914 0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3426 0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3426 0.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 1.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 0.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 1.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1288 0.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 -1.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -1.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 1.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 1.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3282 1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 1.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 1.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 1.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 0.5448 0.0000 O 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 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 14 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 1 0 0 0 0 15 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 23 17 1 0 0 0 0 25 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 SBV 1 34 -7.2736 4.8943 S SKP 8 ID FL7AACGS0004 KNApSAcK_ID C00006654 NAME Cyanidin 4'-glucoside CAS_RN 802884-14-6 FORMULA C21H21O11 EXACTMASS 449.108386514 AVERAGEMASS 449.38484 SMILES c(c(O)4)c(c(c(c4)1)cc(c(c(c3)cc(O)c(c3)OC(O2)C(O)C(O)C(O)C2CO)[o+1]1)O)O M END