Mol:FL1CA8NP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 34 0 0 0 0 0 0 0 0999 V2000 2.2879 -0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 -0.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 -0.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 -0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 0.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 -0.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 -0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 -0.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -0.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 -1.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 0.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 0.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 -0.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 -0.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 -1.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2967 -0.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 -0.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -1.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 -1.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4005 -0.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 1.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 0.3237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2965 1.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 1.6093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 0.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 0.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -0.0889 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 18 19 1 0 0 0 0 19 15 1 0 0 0 0 3 20 1 0 0 0 0 18 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 14 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 1 30 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 33 M SMT 1 OCH3 M SBV 1 33 -4.7454 3.7391 S SKP 8 ID FL1CA8NP0001 KNApSAcK_ID C00007110 NAME Orotinichalcone CAS_RN 108864-19-3 FORMULA C26H28O6 EXACTMASS 436.188588628 AVERAGEMASS 436.49692 SMILES C(C=C(C)C)c(c(O)1)c(O3)c(C=CC3(C)C)c(OC)c1C(=O)C=Cc(c(O)2)c(O)ccc2 M END