Mol:FL3FACGS0047
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 54 59 0 0 0 0 0 0 0 0999 V2000 -0.3507 -1.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 -1.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1004 -2.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 -1.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 -1.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1004 -1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 -2.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 -1.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 -1.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 -1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 -2.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 -1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 -1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 -0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8702 -1.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1004 -2.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 -0.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 -1.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 0.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7104 0.4547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5111 1.1522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7104 1.8539 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0822 2.2167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2815 1.5191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7988 2.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 2.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 0.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3966 -0.8612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8809 -1.5418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1384 -1.2531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4220 -1.2453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9426 -0.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7011 -0.9969 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9731 -1.1940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 -1.5809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 -1.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 -0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 1.1481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4809 0.4674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7384 0.7562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0219 0.7639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5425 1.2847 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1921 0.9418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 0.7360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2847 0.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 0.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.7639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 1.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 1.1469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 1.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 2.2264 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 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 18 1 1 0 0 0 0 3 19 1 0 0 0 0 15 20 1 0 0 0 0 14 21 1 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 27 22 1 1 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 24 30 1 0 0 0 0 20 23 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 1 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 31 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 36 40 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 1 0 0 0 44 43 1 1 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 41 1 0 0 0 0 41 47 1 0 0 0 0 42 48 1 0 0 0 0 43 49 1 0 0 0 0 47 40 1 0 0 0 0 44 50 1 0 0 0 0 34 18 1 0 0 0 0 27 51 1 0 0 0 0 51 52 1 0 0 0 0 45 53 1 0 0 0 0 53 54 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 53 54 M SBL 2 1 58 M SMT 2 CH2OH M SVB 2 58 0.0251 1.3262 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 51 52 M SBL 1 1 56 M SMT 1 CH2OH M SVB 1 56 2.7006 2.0934 S SKP 8 ID FL3FACGS0047 KNApSAcK_ID C00004307 NAME Luteolin 7-gentiobioside-4'-glucoside CAS_RN 89718-43-4 FORMULA C33H40O21 EXACTMASS 772.206208342 AVERAGEMASS 772.6581 SMILES O[C@@H]([C@@H](O)1)[C@H](Oc(c6)cc(O)c(c56)C(=O)C=C(O5)c(c3)cc(c(O[C@@H](O4)C(C([C@@H]([C@@H]4CO)O)O)O)c3)O)OC(CO[C@H]([C@@H]2O)OC(CO)[C@@H](O)[C@H]2O)[C@@H]1O M END