Mol:FLIAECNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 24 26 0 0 0 0 0 0 0 0999 V2000 -2.1039 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 -0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 -0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 1.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 -1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -0.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 -1.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7917 0.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 0.2209 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 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 2 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 2 23 1 0 0 0 0 23 24 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 23 24 M SBL 2 1 25 M SMT 2 OCH3 M SVB 2 25 -2.8184 0.6284 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 21 22 M SBL 1 1 23 M SMT 1 OCH3 M SVB 1 23 2.1039 -0.6772 S SKP 8 ID FLIAECNS0001 KNApSAcK_ID C00009473 NAME Iristectorigenin A;5,7,3'-Trihydroxy-6,4'-dimethoxyisoflavone CAS_RN 37744-62-0 FORMULA C17H14O7 EXACTMASS 330.073952802 AVERAGEMASS 330.28886 SMILES COc(c3)c(O)cc(c3)C(=C2)C(=O)c(c(O)1)c(O2)cc(O)c(OC)1 M END