Mol:FL7AADGL0014
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 45 49 0 0 0 0 0 0 0 0999 V2000 -4.4628 1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9065 0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9065 1.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 1.7346 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.6815 1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 1.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 2.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 2.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 2.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0189 1.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 2.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9065 -0.1922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 0.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 0.0266 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5869 -0.4380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0711 -0.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 -0.4380 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7161 0.0266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2003 -0.1208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6832 0.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 0.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 0.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6291 -1.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -2.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6463 -2.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -2.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 -3.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 -3.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 -4.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 -4.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -4.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -4.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -3.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 -5.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -5.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 3.2926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 4.1899 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 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 1 17 1 0 0 0 0 14 18 1 0 0 0 0 3 19 1 0 0 0 0 20 8 1 0 0 0 0 21 22 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 21 1 0 0 0 0 21 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 22 20 1 0 0 0 0 24 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 36 1 0 0 0 0 39 42 1 0 0 0 0 38 43 1 0 0 0 0 15 44 1 0 0 0 0 44 45 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 44 45 M SBL 1 1 48 M SMT 1 OCH3 M SVB 1 48 -0.8311 3.2926 S SKP 8 ID FL7AADGL0014 KNApSAcK_ID C00006862 NAME Peonidin 3-(6''-caffeylgucoside) CAS_RN 164584-53-6,68795-38-0 FORMULA C31H29O14 EXACTMASS 625.155730636 AVERAGEMASS 625.5535600000001 SMILES c(c(c5)ccc(O)c5OC)([o+1]4)c(cc(c34)c(O)cc(c3)O)O[C@@H](C(O)1)O[C@H](COC(=O)C=Cc(c2)ccc(O)c2O)[C@H](O)C(O)1 M END