Mol:FL3FFCGS0020
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 45 49 0 0 0 0 0 0 0 0999 V2000 0.3046 0.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 0.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 -0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 0.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 0.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6578 -0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 0.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6578 0.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8294 -0.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 0.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 1.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 1.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 -0.7040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 0.9046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 1.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 0.7429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4112 0.0623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6687 0.3510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9522 0.3588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4729 0.8795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 0.6071 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5033 0.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 0.0231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2433 -0.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9638 -1.6822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 -1.0927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6587 -1.7733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9162 -1.4846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1997 -1.4769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7204 -0.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 -1.2697 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2839 -1.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 -2.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 1.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -0.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6268 -0.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 2.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 2.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 3.1203 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 15 20 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 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 32 37 1 0 0 0 0 33 38 1 0 0 0 0 30 31 1 0 0 0 0 34 29 1 0 0 0 0 24 19 1 0 0 0 0 6 39 1 0 0 0 0 36 40 1 0 0 0 0 40 41 1 0 0 0 0 26 42 1 0 0 0 0 42 43 1 0 0 0 0 16 44 1 0 0 0 0 44 45 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 42 43 M SBL 3 1 46 M SMT 3 CH2OH M SVB 3 46 -2.5269 1.4146 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 40 41 M SBL 2 1 44 M SMT 2 CH2OH M SVB 2 44 -2.6701 -0.4459 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 3.2493 2.1988 S SKP 8 ID FL3FFCGS0020 KNApSAcK_ID C00004520 NAME 8-Hydroxyluteolin 3'-methyl ether 7-sophoroside CAS_RN 151363-23-4 FORMULA C28H32O17 EXACTMASS 640.163949598 AVERAGEMASS 640.54348 SMILES c(C(=C2)Oc(c3O)c(c(cc3O[C@@H]([C@@H](O[C@@H]([C@H]5O)OC([C@@H]([C@@H]5O)O)CO)4)OC(CO)[C@@H]([C@H](O)4)O)O)C2=O)(c1)ccc(c(OC)1)O M END