Mol:FLIAADNI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -2.8957 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8957 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3394 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3394 1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 1.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1144 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1144 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 -0.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 -0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 -0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3394 -0.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 1.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6694 -0.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6694 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 0.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 1.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -1.0369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 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 8 11 1 0 0 0 0 11 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 11 2 0 0 0 0 1 2 1 0 0 0 0 7 17 2 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 13 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 28 M SMT 1 OCH3 M SBV 1 28 -7.0833 5.5561 S SKP 8 ID FLIAADNI0001 KNApSAcK_ID C00009834 NAME 2'-Deoxypiscerythrone;5,7,4'-Trihydroxy-3'-methoxy-5'-prenylisoflavone CAS_RN 95261-30-6 FORMULA C21H20O6 EXACTMASS 368.125988372 AVERAGEMASS 368.37989999999996 SMILES c(c(O)3)c(O)c(c(c3)1)C(C(c(c2)cc(c(O)c2OC)CC=C(C)C)=CO1)=O M END