Mol:FL1CDCNI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 29 31 0 0 0 0 0 0 0 0999 V2000 -1.8945 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 1.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8868 0.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4429 0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 0.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 1.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4429 0.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -0.4905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 -0.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 0.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 0.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 1.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 -0.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0069 -0.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 -0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0069 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2258 1.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 0.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 1.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 2.4591 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 11 2 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 10 1 0 0 0 0 7 16 2 0 0 0 0 3 17 1 0 0 0 0 18 2 1 0 0 0 0 12 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 13 1 0 0 0 0 18 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 5 26 1 0 0 0 0 26 27 1 0 0 0 0 1 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 30 M SMT 2 OCH3 M SVB 2 30 -2.2517 1.5931 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 SVB 1 28 -0.2258 1.2954 S SKP 8 ID FL1CDCNI0001 KNApSAcK_ID C00007035 NAME Ovalichalcone A CAS_RN 73291-17-5 FORMULA C23H24O6 EXACTMASS 396.1572885 AVERAGEMASS 396.43306 SMILES c(c(C(C=Cc(c3)ccc(c32)OCO2)=O)1)(O)c(c(cc(OC)1)OC)CC=C(C)C M END