Mol:FL5FFGNS0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 33 0 0 0 0 0 0 0 0999 V2000 -2.4197 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 -1.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 0.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 -1.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 -0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 0.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 -1.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 -1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 0.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2769 1.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 1.7079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 2.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 -1.3137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 -1.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 1.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 1.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 0.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 -0.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2276 -0.8504 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 5 1 0 0 0 0 7 11 2 0 0 0 0 9 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 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 20 21 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 6 28 1 0 0 0 0 28 29 1 0 0 0 0 14 30 1 0 0 0 0 30 31 1 0 0 0 0 M STY 1 7 SUP M SLB 1 7 7 M SAL 7 2 30 31 M SBL 7 1 32 M SMT 7 OCH3 M SVB 7 32 1.7052 -0.0565 M STY 1 6 SUP M SLB 1 6 6 M SAL 6 2 28 29 M SBL 6 1 30 M SMT 6 OCH3 M SVB 6 30 -1.5853 0.7229 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 2 26 27 M SBL 5 1 28 M SMT 5 OCH3 M SVB 5 28 2.0624 1.1317 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 24 25 M SBL 4 1 26 M SMT 4 OCH3 M SVB 4 26 0.0044 -1.0199 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 22 23 M SBL 3 1 24 M SMT 3 OCH3 M SVB 3 24 1.212 1.7079 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 20 21 M SBL 2 1 22 M SMT 2 OCH3 M SVB 2 22 -2.7769 0.4474 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 20 M SMT 1 OCH3 M SVB 1 20 -2.2998 -1.2954 S SKP 8 ID FL5FFGNS0007 KNApSAcK_ID C00004847 NAME Hibiscetin heptamethyl ether CAS_RN 21634-52-6 FORMULA C22H24O9 EXACTMASS 432.14203236599997 AVERAGEMASS 432.42056 SMILES O(c(c3OC)c(cc(c3)C(O1)=C(C(=O)c(c2OC)c1c(OC)c(OC)c2)OC)OC)C M END