Mol:FLIF3LNF0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 29 34 0 0 0 0 0 0 0 0999 V2000 -1.3867 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 0.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 0.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 0.1522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4764 0.6900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0106 0.9589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 0.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8737 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8737 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -1.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 -1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 -1.0145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 1.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -0.4858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 -0.4036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 0.8419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 -0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6881 1.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 11 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 12 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 17 1 0 0 0 0 9 22 1 1 0 0 0 8 23 1 1 0 0 0 7 24 2 0 0 0 0 1 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 2 1 0 0 0 0 6 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 28 29 M SBL 1 1 33 M SMT 1 OCH3 M SVB 1 33 -0.6881 1.5058 S SKP 8 ID FLIF3LNF0001 KNApSAcK_ID C00002556 NAME Pachyrrhizone CAS_RN 42485-00-7 FORMULA C20H14O7 EXACTMASS 366.073952802 AVERAGEMASS 366.32096 SMILES O(C)c(c26)c(o1)c(cc2C(=O)[C@@]([C@]5([H])O6)([H])c(c3)c(OC5)cc(O4)c(OC4)3)cc1 M END