Mol:FLIAACGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 37 0 0 0 0 0 0 0 0999 V2000 -1.2417 1.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 0.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 1.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 -0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 0.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 1.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 -0.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 -1.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -0.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 -0.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 0.9873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9993 0.5302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5007 0.7241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9811 0.7184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3692 1.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8785 0.8961 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7326 1.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 0.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 0.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 -0.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 -1.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -1.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -1.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 1.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 2.0684 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 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 6 12 2 0 0 0 0 7 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 1 1 0 0 0 0 11 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 16 1 0 0 0 0 24 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 36 M SMT 1 CH2OH M SVB 1 36 -3.078 1.773 S SKP 8 ID FLIAACGS0002 KNApSAcK_ID C00010120 NAME 5-Hydroxypseudobaptigenin 7-O-glucoside CAS_RN 52663-80-6 FORMULA C22H20O11 EXACTMASS 460.100561482 AVERAGEMASS 460.3876 SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c5)cc(c(c54)C(C(=CO4)c(c3)cc(O2)c(c3)OC2)=O)O)CO)O)O M END