Mol:FLIDHXNI0009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 29 32 0 0 0 0 0 0 0 0999 V2000 -2.3301 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 1.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 2.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 1.1058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1049 1.4270 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1049 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 2.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 0.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 0.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 1.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9494 2.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 -0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 -1.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 -1.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2332 -1.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 -2.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 1.4490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 -0.0808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -0.5808 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 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 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 7 17 1 0 0 0 0 12 17 1 0 0 0 0 8 18 1 0 0 0 0 19 1 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 14 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 28 29 M SBL 2 1 31 M SMT 2 OCH3 M SVB 2 31 1.8777 0.2129 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 29 M SMT 1 OCH3 M SVB 1 29 2.2349 1.449 S SKP 8 ID FLIDHXNI0009 KNApSAcK_ID C00010022 NAME Sphenostylin D;(6aS,11aS)-3,6a-Dihydroxy-8,9-dimethoxy-10-(3-hydroxy-3-methylbutyl)pterocarpan CAS_RN 115610-60-1 FORMULA C22H26O7 EXACTMASS 402.167853186 AVERAGEMASS 402.43764 SMILES COc(c4CCC(C)(C)O)c(cc(c34)C(O)(C2)C(O3)c(c1)c(O2)cc(O)c1)OC M END