Mol:FL1CE9NI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 28 0 0 0 0 0 0 0 0999 V2000 2.3095 0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 0.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 -0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 0.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 1.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 0.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 -0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 -0.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 0.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 -0.8024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 0.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 -0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 -0.7851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7224 1.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7224 -0.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 -1.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 -0.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4221 -0.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4221 -1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 1.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 0.7167 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 8 1 0 0 0 0 10 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 10 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 19 15 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 12 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 27 M SMT 1 OCH3 M SBV 1 27 -4.7239 4.5446 S SKP 8 ID FL1CE9NI0001 KNApSAcK_ID C00007105 NAME 3'-Angeloyloxy-2',4'-dihydroxy-6'-methoxychalcone CAS_RN 116988-10-4 FORMULA C21H20O6 EXACTMASS 368.125988372 AVERAGEMASS 368.37989999999996 SMILES COc(c2)c(c(c(OC(=O)C(C)=CC)c(O)2)O)C(=O)C=Cc(c1)cccc1 M END