Mol:FL1DA9NC0010
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 4.0476 -1.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7142 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7142 -0.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0476 -0.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 -0.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 -1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9235 -1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 -1.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 -0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 -2.2407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 -0.1508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4016 -1.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -2.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 0.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 -1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -1.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -2.1085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 0.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 1.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 1.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 2.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1973 1.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1973 1.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 0.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4269 1.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4269 1.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0705 2.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7142 1.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7142 1.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0705 0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8922 2.1778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 0.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 -0.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 -0.5250 0.0000 C 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 6 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 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 9 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 25 26 1 0 0 0 0 12 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 34 1 0 0 0 0 35 40 1 0 0 0 0 29 41 1 0 0 0 0 22 42 1 0 0 0 0 42 34 1 0 0 0 0 11 43 1 0 0 0 0 43 44 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 43 44 M SBL 1 1 47 M SMT 1 OCH3 M SBV 1 47 -6.1860 4.3425 S SKP 8 ID FL1DA9NC0010 KNApSAcK_ID C00008120 NAME Isotriuvaretin CAS_RN 137397-72-9 FORMULA C37H34O7 EXACTMASS 590.230453442 AVERAGEMASS 590.66166 SMILES C(CCc(c5)cccc5)(c(c(OC)1)c(c(Cc(c(O)3)cc(Cc(c4)c(ccc4)O)cc3)c(c1Cc(c2)c(ccc2)O)O)O)=O M END