Mol:FL3FAIGS0009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 46 50 0 0 0 0 0 0 0 0999 V2000 -0.1915 0.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 -0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 0.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 0.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 -0.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 1.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 -0.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 1.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 1.6096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 0.7842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7011 0.1035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9586 0.3923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2421 0.4000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7627 0.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 0.6484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7932 0.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 0.0644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5331 -0.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6210 1.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 -1.2371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7730 -1.9177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0305 -1.6290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3140 -1.6212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8346 -1.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 -1.3729 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8651 -1.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 -1.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 -2.3432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8663 -0.7789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 -0.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 2.3245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1815 3.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 0.5016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7151 0.0016 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 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 3 18 1 0 0 0 0 19 1 1 0 0 0 0 20 15 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 26 31 1 0 0 0 0 31 30 1 0 0 0 0 24 19 1 0 0 0 0 32 33 1 1 0 0 0 33 34 1 1 0 0 0 35 34 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 32 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 37 42 1 0 0 0 0 42 41 1 0 0 0 0 35 18 1 0 0 0 0 16 43 1 0 0 0 0 43 44 1 0 0 0 0 14 45 1 0 0 0 0 45 46 1 0 0 0 0 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 42 41 M SBL 4 1 44 M SMT 4 CH2OH M SVB 4 44 -2.5142 -0.8411 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 31 30 M SBL 3 1 32 M SMT 3 CH2OH M SVB 3 32 -3.4423 1.1802 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 45 46 M SBL 2 1 49 M SMT 2 OCH3 M SVB 2 49 3.0855 0.7955 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 43 44 M SBL 1 1 47 M SMT 1 OCH3 M SVB 1 47 2.7532 2.3432 S SKP 8 ID FL3FAIGS0009 KNApSAcK_ID C00004467 NAME Tricin 5,7-diglucoside CAS_RN 74336-88-2 FORMULA C29H34O17 EXACTMASS 654.179599662 AVERAGEMASS 654.57006 SMILES [C@H](O)([C@H](Oc(c42)cc(O[C@H](O5)[C@H]([C@H]([C@@H](O)C5CO)O)O)cc2OC(=CC4=O)c(c3)cc(OC)c(c3OC)O)1)[C@H]([C@H](C(O1)CO)O)O M END