Mol:FL63ACNN0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 49 54 0 0 0 0 0 0 0 0999 V2000 -3.4204 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 -0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3434 -0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3434 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8049 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 -0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8049 0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 0.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7868 0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2421 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2421 1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7868 1.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2421 2.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 1.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -1.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 -2.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -1.3777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 -2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 -1.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 -2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 -0.8927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6601 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 -3.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 -2.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 -2.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 -1.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3429 -1.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3429 -3.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 -2.5910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4164 1.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1824 1.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1824 2.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 2.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 2.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 3.0772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6382 2.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3429 1.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 1 11 1 0 0 0 0 9 12 1 6 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 17 2 0 0 0 0 17 12 1 0 0 0 0 16 18 1 0 0 0 0 8 19 1 1 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 3 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 28 1 0 0 0 0 33 35 1 0 0 0 0 32 36 1 0 0 0 0 25 37 1 6 0 0 0 6 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 11 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 41 1 0 0 0 0 45 47 1 0 0 0 0 44 48 1 0 0 0 0 38 41 1 6 0 0 0 40 49 2 0 0 0 0 S SKP 8 ID FL63ACNN0002 KNApSAcK_ID C00008901 NAME Phylloflavanine CAS_RN 113296-20-1 FORMULA C35H32O13 EXACTMASS 660.18429111 AVERAGEMASS 660.62078 SMILES [H]C(CC(=O)OC(C(c(c6)cc(O)c(O)c6)2)Cc(c5O)c(c(c(c5)3)C(c(c4)cc(O)c(O)c4)CC(=O)O3)O2)(O)CCc(c1)ccc(c1O)O M END