Mol:FL3F1GGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -0.0218 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 -0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 0.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 -1.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 0.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 0.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 0.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 1.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -0.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1732 -0.0455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6576 -0.7261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9151 -0.4374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1986 -0.4296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7192 0.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 -0.2517 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8870 -0.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4614 -0.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 -1.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 0.9467 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 15 1 0 0 0 0 19 1 1 0 0 0 0 16 20 1 0 0 0 0 14 21 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 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 19 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 CH2OH M SVB 1 34 -2.5721 0.6495 S SKP 8 ID FL3F1GGS0002 KNApSAcK_ID C00004256 NAME 7,3',4',5'-Tetrahydroxyflavone 7-glucoside;evolvuside B CAS_RN 98411-70-2 FORMULA C21H20O11 EXACTMASS 448.100561482 AVERAGEMASS 448.3769 SMILES c(C(=C4)Oc(c3C(=O)4)cc(cc3)O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2CO)(c1)cc(O)c(O)c(O)1 M END